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

• ChemBase编号: 354705
• 分子式: C15H24N6O3
• 平均质量: 336.38946
• 单一同位素质量: 336.19098866
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)CCn1c(nnc1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)CCn1cnnc1C)C(=O)O)N(C)C
• InChI: InChI=1S/C15H24N6O3/c1-11-17-16-10-20(11)5-4-19-6-12-7-21(14(24)18(2)3)9-15(12,8-19)13(22)23/h10,12H,4-9H2,1-3H3,(H,22,23)/t12-,15-/m0/s1
• InChIKey: FVHKFKXFOPNJEY-WFASDCNBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.334329
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.875273
• LogD (pH = 7.4): -4.8783073
• Log P: -4.8736625
• 摩尔折射率: 88.9964 cm^3
• 极化性: 33.08855 Å^3
• 极化表面积: 94.8 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: 6
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.58
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 4