N-[(1S,2R)-2-aminocyclobutyl]-7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 754006
• 分子式: C17H17ClFN3O2
• 平均质量: 349.7871832
• 单一同位素质量: 349.0993327
• SMILES: c1(c(=O)c2c(n(c1)C1CC1)cc(c(c2)F)Cl)C(=O)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: N[C@@H]1CC[C@@H]1NC(=O)c1cn(C2CC2)c2c(c1=O)cc(c(c2)Cl)F
• InChI: InChI=1S/C17H17ClFN3O2/c18-11-6-15-9(5-12(11)19)16(23)10(7-22(15)8-1-2-8)17(24)21-14-4-3-13(14)20/h5-8,13-14H,1-4,20H2,(H,21,24)/t13-,14+/m1/s1
• InChIKey: KNBCWQYNAYRKPQ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-aminocyclobutyl]-7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-aminocyclobutyl]-7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide
• 别名: N-[(1S*,2R*)-2-aminocyclobutyl]-7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.538058
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1845052
• LogD (pH = 7.4): 0.10001356
• Log P: 1.7304978
• 摩尔折射率: 89.1103 cm^3
• 极化性: 33.72738 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.74
• 极化表面积: 77.12 Å^2
• 可自由旋转的化学键: 3