(3aS,6aS)-2-(1H-imidazol-4-ylmethyl)-5-[3-(pyridin-3-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 662395
• 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)CCc1cnccc1)CN(C2)Cc1nc[nH]c1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1c[nH]cn1)C(=O)O)CCc1cccnc1
• InChI: InChI=1S/C19H23N5O3/c25-17(4-3-14-2-1-5-20-6-14)24-9-15-8-23(10-16-7-21-13-22-16)11-19(15,12-24)18(26)27/h1-2,5-7,13,15H,3-4,8-12H2,(H,21,22)(H,26,27)/t15-,19-/m0/s1
• InChIKey: GILQDCJAGFWIOT-KXBFYZLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9506307
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2468145
• LogD (pH = 7.4): -3.2180479
• Log P: -3.1764252
• 摩尔折射率: 98.1401 cm^3
• 极化性: 37.921566 Å^3
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.56
• LOG S: -1.43
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 6