1-[(3aR,6aR)-2-cyclopentyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-(pyridin-3-yl)piperazine

• ChemBase编号: 778294
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: [C@]12(C(=O)N3CCN(CC3)c3cnccc3)CN(C[C@H]1CNC2)C1CCCC1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)C1CCCC1)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C21H31N5O/c27-20(25-10-8-24(9-11-25)19-6-3-7-22-13-19)21-15-23-12-17(21)14-26(16-21)18-4-1-2-5-18/h3,6-7,13,17-18,23H,1-2,4-5,8-12,14-16H2/t17-,21-/m1/s1
• InChIKey: JRGAXNGCVMCFMU-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,6aR)-2-cyclopentyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-(pyridin-3-yl)piperazine
• IUPAC传统名: 1-[(3aR,6aR)-2-cyclopentyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-(pyridin-3-yl)piperazine
• 别名: (3aR*,6aR*)-2-cyclopentyl-3a-[(4-pyridin-3-ylpiperazin-1-yl)carbonyl]octahydropyrrolo[3,4-c]pyrrole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.1529474
• LogD (pH = 7.4): -4.216016
• Log P: 0.5796674
• 摩尔折射率: 106.7835 cm^3
• 极化性: 41.380966 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.13
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 3