(3aR,6aR)-2-methyl-N-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 823652
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCc1nc(n[nH]1)c1ccncc1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C17H23N7O/c1-24-9-13-8-19-10-17(13,11-24)16(25)20-7-4-14-21-15(23-22-14)12-2-5-18-6-3-12/h2-3,5-6,13,19H,4,7-11H2,1H3,(H,20,25)(H,21,22,23)/t13-,17-/m1/s1
• InChIKey: RNKOORRVPCVSQL-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-methyl-N-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-methyl-N-{2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]ethyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-methyl-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 8.58294
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -6.3243604
• LogD (pH = 7.4): -3.9077034
• Log P: -2.2503302
• 摩尔折射率: 105.8366 cm^3
• 极化性: 36.85534 Å^3
• 极化表面积: 98.83 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: 0.11
• LOG S: -3.09
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 5