(3aR,6aR)-2-(2-methoxyethyl)-5-(2-methylquinoline-4-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 617229
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: [C@]12([C@@H](CN(C(=O)c3c4c(nc(c3)C)cccc4)C1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1cc(C)nc2c1cccc2)C(=O)O
• InChI: InChI=1S/C21H25N3O4/c1-14-9-17(16-5-3-4-6-18(16)22-14)19(25)24-11-15-10-23(7-8-28-2)12-21(15,13-24)20(26)27/h3-6,9,15H,7-8,10-13H2,1-2H3,(H,26,27)/t15-,21-/m1/s1
• InChIKey: MUHRFQYRGOJGOL-QVKFZJNVSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(2-methoxyethyl)-5-(2-methylquinoline-4-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(2-methoxyethyl)-5-(2-methylquinoline-4-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(2-methoxyethyl)-5-[(2-methylquinolin-4-yl)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8145566
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9687505
• LogD (pH = 7.4): -1.9647187
• Log P: -1.9620069
• 摩尔折射率: 104.1557 cm^3
• 极化性: 41.23293 Å^3
• 极化表面积: 82.97 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: 0.61
• LOG S: -2.52
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 5