(3ar,6ar)-N-[2-(4-phenylpiperidin-1-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 865108
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: [C@]12(C(=O)NCCN3CCC(CC3)c3ccccc3)[C@H](CNC1)CNC2
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CNC1)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C20H30N4O/c25-19(20-14-21-12-18(20)13-22-15-20)23-8-11-24-9-6-17(7-10-24)16-4-2-1-3-5-16/h1-5,17-18,21-22H,6-15H2,(H,23,25)/t18-,20-
• InChIKey: FYECETHVJSBAEQ-KESTWPANSA-N

名称和登记号

名称

• IUPAC标准名: (3ar,6ar)-N-[2-(4-phenylpiperidin-1-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3ar,6ar)-N-[2-(4-phenylpiperidin-1-yl)ethyl]-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: cis-N-[2-(4-phenylpiperidin-1-yl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.887752
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -8.306175
• LogD (pH = 7.4): -4.694434
• Log P: 0.3875079
• 摩尔折射率: 100.5919 cm^3
• 极化性: 39.64372 Å^3
• 极化表面积: 56.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.91
• LOG S: -2.47
• 极化表面积: 56.4 Å^2
• 可自由旋转的化学键: 5