(3aS,6aS)-3a-(hydroxymethyl)-N-[2-(piperidin-1-ylmethyl)phenyl]-octahydrocyclopenta[c]pyrrole-2-carboxamide

• ChemBase编号: 365068
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)Nc2c(CN3CCCCC3)cccc2)C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)Nc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C21H31N3O2/c25-16-21-10-6-8-18(21)14-24(15-21)20(26)22-19-9-3-2-7-17(19)13-23-11-4-1-5-12-23/h2-3,7,9,18,25H,1,4-6,8,10-16H2,(H,22,26)/t18-,21+/m1/s1
• InChIKey: MHZUMWBPRSNXRC-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-3a-(hydroxymethyl)-N-[2-(piperidin-1-ylmethyl)phenyl]-octahydrocyclopenta[c]pyrrole-2-carboxamide
• IUPAC传统名: (3aS,6aS)-3a-(hydroxymethyl)-N-[2-(piperidin-1-ylmethyl)phenyl]-hexahydrocyclopenta[c]pyrrole-2-carboxamide
• 别名: (3aS*,6aS*)-3a-(hydroxymethyl)-N-[2-(piperidin-1-ylmethyl)phenyl]hexahydrocyclopenta[c]pyrrole-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.951578
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.46729112
• LogD (pH = 7.4): 1.2969569
• Log P: 2.3303413
• 摩尔折射率: 105.5316 cm^3
• 极化性: 40.23827 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.21
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4