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

• ChemBase编号: 444290
• 分子式: C18H17N3O5
• 平均质量: 355.34468
• 单一同位素质量: 355.11682066
• SMILES: [C@]12([C@@H](CN(C(=O)c3cc(=O)n(c4c3cccc4)C)C1)C(=O)NC2)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)C(=O)c1cc(=O)n(c2c1cccc2)C)C(=O)O
• InChI: InChI=1S/C18H17N3O5/c1-20-13-5-3-2-4-10(13)11(6-14(20)22)16(24)21-7-12-15(23)19-8-18(12,9-21)17(25)26/h2-6,12H,7-9H2,1H3,(H,19,23)(H,25,26)/t12-,18+/m0/s1
• InChIKey: YRWQULFTELEKOY-KPZWWZAWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.671713
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.859819
• LogD (pH = 7.4): -4.350308
• Log P: -1.0336398
• 摩尔折射率: 90.456 cm^3
• 极化性: 34.30419 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.03
• LOG S: -2.22
• 极化表面积: 108.71 Å^2
• 可自由旋转的化学键: 2