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

• ChemBase编号: 583906
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: [C@]12(C(=O)NCCN3CCN(c4ncccn4)CC3)[C@H](CNC1)CNC2
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CNC1)NCCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H27N7O/c25-15(17-12-18-10-14(17)11-19-13-17)20-4-5-23-6-8-24(9-7-23)16-21-2-1-3-22-16/h1-3,14,18-19H,4-13H2,(H,20,25)/t14-,17-
• InChIKey: JPZVHFZCPBDIAO-CZIWCDLHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.304098
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -8.4164915
• LogD (pH = 7.4): -5.659501
• Log P: -1.3901658
• 摩尔折射率: 96.9652 cm^3
• 极化性: 37.23041 Å^3
• 极化表面积: 85.42 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: 6
• 质子供体: 3
• Log P: 0.08
• LOG S: -3.1
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5