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2-methoxy-N-[(2R,3R)-2-(prop-2-en-1-yloxy)-1'-[3-(thiophen-2-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
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ChemBase ID:
863500
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Molecular Formular:
C26H32N2O4S
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Molecular Mass:
468.60828
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Monoisotopic Mass:
468.20827851
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SMILES and InChIs
SMILES:
C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)COC)cccc3)CCN(C(=O)CCc1sccc1)CC2
Canonical SMILES:
C=CCO[C@H]1[C@H](NC(=O)COC)c2c(C31CCN(CC3)C(=O)CCc1cccs1)cccc2
InChI:
InChI=1S/C26H32N2O4S/c1-3-16-32-25-24(27-22(29)18-31-2)20-8-4-5-9-21(20)26(25)12-14-28(15-13-26)23(30)11-10-19-7-6-17-33-19/h3-9,17,24-25H,1,10-16,18H2,2H3,(H,27,29)/t24-,25+/m1/s1
InChIKey:
RCERYSXHVZEOHQ-RPBOFIJWSA-N
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Cite this record
CBID:863500 http://www.chembase.cn/molecule-863500.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-methoxy-N-[(2R,3R)-2-(prop-2-en-1-yloxy)-1'-[3-(thiophen-2-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
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IUPAC Traditional name
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2-methoxy-N-[(2R,3R)-2-(prop-2-en-1-yloxy)-1'-[3-(thiophen-2-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
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Synonyms
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N-{(2R*,3R*)-2-(allyloxy)-1'-[3-(2-thienyl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-methoxyacetamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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12.757818
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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2.9921978
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LogD (pH = 7.4)
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2.992196
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Log P
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2.9921978
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Molar Refractivity
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129.3174 cm3
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Polarizability
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50.142963 Å3
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Polar Surface Area
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67.87 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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2.09
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LOG S
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-4.77
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Polar Surface Area
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67.87 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent