(3aS,6aS)-2-(dimethylcarbamoyl)-5-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 486293
• 分子式: C14H22N6O3
• 平均质量: 322.36288
• 单一同位素质量: 322.17533859
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1nc(n[nH]1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1[nH]nc(n1)C)C(=O)O)N(C)C
• InChI: InChI=1S/C14H22N6O3/c1-9-15-11(17-16-9)6-19-4-10-5-20(13(23)18(2)3)8-14(10,7-19)12(21)22/h10H,4-8H2,1-3H3,(H,21,22)(H,15,16,17)/t10-,14-/m0/s1
• InChIKey: ZQOWVBONAWRCIO-HZMBPMFUSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(dimethylcarbamoyl)-5-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(dimethylcarbamoyl)-5-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(dimethylamino)carbonyl]-5-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.046529
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7174578
• LogD (pH = 7.4): -4.083603
• Log P: -3.714038
• 摩尔折射率: 83.8245 cm^3
• 极化性: 31.327759 Å^3
• 极化表面积: 105.66 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: 6
• 质子供体: 2
• Log P: -0.32
• LOG S: -2.59
• 极化表面积: 105.66 Å^2
• 可自由旋转的化学键: 3