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

• ChemBase编号: 674473
• 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(=O)n(c2c(c1)cccc2)C)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1cc2ccccc2n(c1=O)C)C(=O)O
• InChI: InChI=1S/C18H19N3O4/c1-20-14-5-3-2-4-11(14)6-12(16(20)23)7-21-8-13-15(22)19-9-18(13,10-21)17(24)25/h2-6,13H,7-10H2,1H3,(H,19,22)(H,24,25)/t13-,18+/m0/s1
• InChIKey: KODXVFLDCPJDED-SCLBCKFNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9947708
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0732229
• LogD (pH = 7.4): -3.0760317
• Log P: -3.0725627
• 摩尔折射率: 90.6998 cm^3
• 极化性: 34.55973 Å^3
• 极化表面积: 89.95 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: 5
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.04
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 3