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(1S,5R)-3-(5-methoxy-1H-indole-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
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ChemBase ID:
398778
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Molecular Formular:
C20H25N3O4
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Molecular Mass:
371.4302
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Monoisotopic Mass:
371.1845063
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SMILES and InChIs
SMILES:
N1(C(=O)c2[nH]c3c(c2)cc(cc3)OC)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
Canonical SMILES:
COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1[nH]c2c(c1)cc(cc2)OC
InChI:
InChI=1S/C20H25N3O4/c1-26-8-7-23-15-4-3-13(19(23)24)11-22(12-15)20(25)18-10-14-9-16(27-2)5-6-17(14)21-18/h5-6,9-10,13,15,21H,3-4,7-8,11-12H2,1-2H3/t13-,15+/m0/s1
InChIKey:
LLOFQZQZIVRCDZ-DZGCQCFKSA-N
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Cite this record
CBID:398778 http://www.chembase.cn/molecule-398778.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,5R)-3-(5-methoxy-1H-indole-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
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IUPAC Traditional name
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(1S,5R)-3-(5-methoxy-1H-indole-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
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Synonyms
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(1S*,5R*)-6-(2-methoxyethyl)-3-[(5-methoxy-1H-indol-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
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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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12.654268
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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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0.8430241
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LogD (pH = 7.4)
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0.8430222
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Log P
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0.8430243
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Molar Refractivity
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100.9452 cm3
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Polarizability
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39.75204 Å3
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Polar Surface Area
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74.87 Å2
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Rotatable Bonds
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5
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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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-0.37
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LOG S
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-2.9
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Polar Surface Area
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74.87 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent