(3ar,6ar)-N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 554779
• 分子式: C11H19N7O
• 平均质量: 265.31486
• 单一同位素质量: 265.16510826
• SMILES: n1c([nH]nc1CCNC(=O)[C@@]12[C@@H](CNC1)CNC2)N
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CNC1)NCCc1n[nH]c(n1)N
• InChI: InChI=1S/C11H19N7O/c12-10-16-8(17-18-10)1-2-15-9(19)11-5-13-3-7(11)4-14-6-11/h7,13-14H,1-6H2,(H,15,19)(H3,12,16,17,18)/t7-,11-
• InChIKey: JEGVLTGKTDZTLI-AGGWVSIMSA-N

名称和登记号

名称

• IUPAC标准名: (3ar,6ar)-N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3ar,6ar)-N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: cis-N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 8.188592
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -8.139566
• LogD (pH = 7.4): -5.774882
• Log P: -3.6286728
• 摩尔折射率: 71.6451 cm^3
• 极化性: 26.820574 Å^3
• 极化表面积: 120.75 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: 5
• 质子供体: 5
• Log P: -2.25
• LOG S: -0.52
• 极化表面积: 120.75 Å^2
• 可自由旋转的化学键: 4