(3aS,6aS)-3a-(hydroxymethyl)-N-(4-methyl-2-oxo-2H-chromen-7-yl)-octahydrocyclopenta[c]pyrrole-2-carboxamide

• ChemBase编号: 826802
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: N1(C(=O)Nc2cc3oc(=O)cc(c3cc2)C)C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)Nc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H22N2O4/c1-12-7-17(23)25-16-8-14(4-5-15(12)16)20-18(24)21-9-13-3-2-6-19(13,10-21)11-22/h4-5,7-8,13,22H,2-3,6,9-11H2,1H3,(H,20,24)/t13-,19+/m1/s1
• InChIKey: PLGTWEKXEXFKEM-YJYMSZOUSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-3a-(hydroxymethyl)-N-(4-methyl-2-oxo-2H-chromen-7-yl)-octahydrocyclopenta[c]pyrrole-2-carboxamide
• IUPAC传统名: (3aS,6aS)-3a-(hydroxymethyl)-N-(4-methyl-2-oxochromen-7-yl)-hexahydrocyclopenta[c]pyrrole-2-carboxamide
• 别名: (3aS*,6aS*)-3a-(hydroxymethyl)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexahydrocyclopenta[c]pyrrole-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.044344
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6480868
• LogD (pH = 7.4): 1.6480858
• Log P: 1.6480868
• 摩尔折射率: 94.6195 cm^3
• 极化性: 35.63112 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.11
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 2