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N-(1-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methyl-3-(methylsulfanyl)propanamide
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ChemBase ID:
450090
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Molecular Formular:
C27H38N2O3S
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Molecular Mass:
470.66722
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Monoisotopic Mass:
470.26031409
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SMILES and InChIs
SMILES:
C(=O)([C@@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(C(N(C(=O)CCSC)C)Cc2cc(OC)ccc2)CC1
Canonical SMILES:
CSCCC(=O)N(C(C1CCN(CC1)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2)Cc1cccc(c1)OC)C
InChI:
InChI=1S/C27H38N2O3S/c1-28(26(30)11-14-33-3)25(18-19-5-4-6-23(16-19)32-2)21-9-12-29(13-10-21)27(31)24-17-20-7-8-22(24)15-20/h4-8,16,20-22,24-25H,9-15,17-18H2,1-3H3/t20-,22+,24+,25?/m1/s1
InChIKey:
LDTJODKTMLFXFC-VHJAIPCHSA-N
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Cite this record
CBID:450090 http://www.chembase.cn/molecule-450090.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(1-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methyl-3-(methylsulfanyl)propanamide
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IUPAC Traditional name
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N-(1-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methyl-3-(methylsulfanyl)propanamide
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Synonyms
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N-[1-{1-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-2-(3-methoxyphenyl)ethyl]-N-methyl-3-(methylthio)propanamide
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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)
H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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3.5220602
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LogD (pH = 7.4)
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3.5220625
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Log P
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3.5220625
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Molar Refractivity
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136.3946 cm3
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Polarizability
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52.72568 Å3
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Polar Surface Area
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49.85 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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3
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H Donor
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0
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Log P
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2.75
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LOG S
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-5.0
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Polar Surface Area
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49.85 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent