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

• ChemBase编号: 748806
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1cc(n3cnnc3)ccc1)CN(C2)CCC)C(=O)O
• Canonical SMILES: CCCN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1cccc(c1)n1cnnc1)C(=O)O
• InChI: InChI=1S/C19H23N5O3/c1-2-6-22-8-15-9-23(11-19(15,10-22)18(26)27)17(25)14-4-3-5-16(7-14)24-12-20-21-13-24/h3-5,7,12-13,15H,2,6,8-11H2,1H3,(H,26,27)/t15-,19-/m0/s1
• InChIKey: DJGNSSPXYRIAHN-KXBFYZLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1714869
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5222921
• LogD (pH = 7.4): -2.5216432
• Log P: -2.521033
• 摩尔折射率: 112.0366 cm^3
• 极化性: 38.388065 Å^3
• 极化表面积: 91.56 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: 1
• Log P: 0.48
• LOG S: -2.3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5