(3ar,6ar)-N-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 463366
• 分子式: C19H27FN4O
• 平均质量: 346.4422832
• 单一同位素质量: 346.21688972
• SMILES: [C@@]12(C(=O)NC3CCN(Cc4ccc(F)cc4)CC3)[C@H](CNC2)CNC1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CNC1)NC1CCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H27FN4O/c20-16-3-1-14(2-4-16)11-24-7-5-17(6-8-24)23-18(25)19-12-21-9-15(19)10-22-13-19/h1-4,15,17,21-22H,5-13H2,(H,23,25)/t15-,19-
• InChIKey: MIFJHZOXMQBPCB-RHDGDCLCSA-N

名称和登记号

名称

• IUPAC标准名: (3ar,6ar)-N-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3ar,6ar)-N-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: cis-N-[1-(4-fluorobenzyl)piperidin-4-yl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.260962
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -8.414338
• LogD (pH = 7.4): -4.832001
• Log P: -0.008344651
• 摩尔折射率: 96.0673 cm^3
• 极化性: 37.521988 Å^3
• 极化表面积: 56.4 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: 4
• 质子供体: 3
• Log P: 1.82
• LOG S: -3.28
• 极化表面积: 56.4 Å^2
• 可自由旋转的化学键: 4