(3aR,6aS)-5-[(2-hydroxy-7-methylquinolin-3-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 789256
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1c(nc2c(c1)ccc(c2)C)O)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1cc2ccc(cc2nc1O)C)C(=O)O
• InChI: InChI=1S/C18H19N3O4/c1-10-2-3-11-5-12(15(22)20-14(11)4-10)6-21-7-13-16(23)19-8-18(13,9-21)17(24)25/h2-5,13H,6-9H2,1H3,(H,19,23)(H,20,22)(H,24,25)/t13-,18+/m0/s1
• InChIKey: WANYPSCBBLFKOS-SCLBCKFNSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-[(2-hydroxy-7-methylquinolin-3-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-[(2-hydroxy-7-methylquinolin-3-yl)methyl]-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-[(2-hydroxy-7-methylquinolin-3-yl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9223356
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4814613
• LogD (pH = 7.4): -1.481703
• Log P: -1.4808427
• 摩尔折射率: 90.3037 cm^3
• 极化性: 35.837097 Å^3
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.36
• LOG S: -2.0
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 3