N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-7-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 863886
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C(=O)C)C2)C2CC2)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)cc2C(=O)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C
• InChI: InChI=1S/C19H20FN3O3/c1-10(24)23-8-15(11-2-3-11)17(9-23)22-19(26)14-7-18(25)21-16-6-12(20)4-5-13(14)16/h4-7,11,15,17H,2-3,8-9H2,1H3,(H,21,25)(H,22,26)/t15-,17+/m1/s1
• InChIKey: QTMMFGVOCMUSQF-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-7-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-7-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• 极化性: 35.254562 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.9722595
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5885904
• LogD (pH = 7.4): 0.58858997
• Log P: 0.5885911
• 摩尔折射率: 94.8344 cm^3

Provided by Chembridge

• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.65