(3aR,6aS)-5-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 644765
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1c(=O)[nH]c2c(c1)cc(cc2C)C)C(=O)O
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C19H21N3O4/c1-10-3-11(2)15-12(4-10)5-13(16(23)21-15)6-22-7-14-17(24)20-8-19(14,9-22)18(25)26/h3-5,14H,6-9H2,1-2H3,(H,20,24)(H,21,23)(H,25,26)/t14-,19+/m0/s1
• InChIKey: CFRAQSIOBOPJQS-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-[(6,8-dimethyl-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-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-[(6,8-dimethyl-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: 2.9636073
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9103898
• LogD (pH = 7.4): -1.9133103
• Log P: -1.9097838
• 摩尔折射率: 97.6663 cm^3
• 极化性: 36.244537 Å^3
• 极化表面积: 98.74 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: 3
• Log P: 1.04
• LOG S: -2.68
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 3