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

• ChemBase编号: 557257
• 分子式: C19H20FN3O4
• 平均质量: 373.3782032
• 单一同位素质量: 373.14378436
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1[nH]c2c(c(=O)c1)cc(cc2)F)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)c(=O)cc([nH]2)CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C19H20FN3O4/c1-11(24)23-7-12-6-22(9-19(12,10-23)18(26)27)8-14-5-17(25)15-4-13(20)2-3-16(15)21-14/h2-5,12H,6-10H2,1H3,(H,21,25)(H,26,27)/t12-,19-/m1/s1
• InChIKey: KATRXFAXOXNRLN-CWTRNNRKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-acetyl-5-[(6-fluoro-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-[(6-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-acetyl-5-[(6-fluoro-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: 2.9156492
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2879472
• LogD (pH = 7.4): -2.336949
• Log P: -2.2887871
• 摩尔折射率: 98.2655 cm^3
• 极化性: 36.052525 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: 3.14
• LOG S: -4.6
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 3