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

• ChemBase编号: 750090
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1n(cnn1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1nncn1C)C(=O)O)C1CCC1
• InChI: InChI=1S/C16H23N5O3/c1-19-10-17-18-13(19)7-20-5-12-6-21(14(22)11-3-2-4-11)9-16(12,8-20)15(23)24/h10-12H,2-9H2,1H3,(H,23,24)/t12-,16-/m0/s1
• InChIKey: MPNHILKJERNBRM-LRDDRELGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1165729
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8432994
• LogD (pH = 7.4): -4.1007867
• Log P: -3.842992
• 摩尔折射率: 87.9364 cm^3
• 极化性: 33.117355 Å^3
• 极化表面积: 91.56 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: 0.02
• LOG S: -2.96
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 4