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

• ChemBase编号: 335739
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1c(nc2c(c1)cc(cc2)OC)O)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)O)CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C18H19N3O5/c1-26-12-2-3-14-10(5-12)4-11(15(22)20-14)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: PTOFCBIDWWZCIF-SCLBCKFNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8070292
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.1523364
• LogD (pH = 7.4): -2.1531065
• Log P: -2.151878
• 摩尔折射率: 91.7257 cm^3
• 极化性: 36.61109 Å^3
• 极化表面积: 111.99 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: 7
• 质子供体: 3
• Log P: -0.01
• LOG S: -3.11
• 极化表面积: 111.99 Å^2
• 可自由旋转的化学键: 4