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

• ChemBase编号: 506086
• 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(C1)C(=O)C)CN(C2)Cc1[nH]c2c(c(=O)c1)c(ccc2C)C)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1cc(=O)c2c([nH]1)c(C)ccc2C)C(=O)O
• InChI: InChI=1S/C21H25N3O4/c1-12-4-5-13(2)19-18(12)17(26)6-16(22-19)9-23-7-15-8-24(14(3)25)11-21(15,10-23)20(27)28/h4-6,15H,7-11H2,1-3H3,(H,22,26)(H,27,28)/t15-,21-/m1/s1
• InChIKey: DPEISFKEDSXLGI-QVKFZJNVSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-acetyl-5-[(5,8-dimethyl-4-oxo-1,4-dihydroquinolin-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-acetyl-5-[(5,8-dimethyl-4-oxo-1H-quinolin-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-acetyl-5-[(5,8-dimethyl-4-oxo-1,4-dihydroquinolin-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0063252
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4041709
• LogD (pH = 7.4): -1.4380506
• Log P: -1.4044152
• 摩尔折射率: 108.1315 cm^3
• 极化性: 39.835777 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: 3.41
• LOG S: -4.91
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 3