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

• ChemBase编号: 509188
• 分子式: C17H16FN3O4
• 平均质量: 345.3250432
• 单一同位素质量: 345.11248423
• SMILES: [C@]12(CN(C(=O)c3c4c([nH]c(=O)c3)ccc(c4)F)C[C@@H]1CNC2)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1C[C@H]2[C@@](C1)(CNC2)C(=O)O
• InChI: InChI=1S/C17H16FN3O4/c18-10-1-2-13-11(3-10)12(4-14(22)20-13)15(23)21-6-9-5-19-7-17(9,8-21)16(24)25/h1-4,9,19H,5-8H2,(H,20,22)(H,24,25)/t9-,17-/m0/s1
• InChIKey: CCHPLZHPYIMGPR-XYZCENFISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(6-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(6-fluoro-2-oxo-1,2-dihydroquinolin-4-yl)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9331715
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7273028
• LogD (pH = 7.4): -2.7264154
• Log P: -2.7263873
• 摩尔折射率: 87.4853 cm^3
• 极化性: 32.47345 Å^3
• 极化表面积: 98.74 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: 3
• Log P: -1.71
• LOG S: -1.56
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 2