N-[(1R,3R)-3-aminocyclopentyl]-8-fluoro-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 318585
• 分子式: C15H16FN3O2
• 平均质量: 289.3048432
• 单一同位素质量: 289.12265499
• SMILES: [nH]1c(cc(=O)c2c1c(F)ccc2)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C15H16FN3O2/c16-11-3-1-2-10-13(20)7-12(19-14(10)11)15(21)18-9-5-4-8(17)6-9/h1-3,7-9H,4-6,17H2,(H,18,21)(H,19,20)/t8-,9-/m1/s1
• InChIKey: SCPWQRZPHPNGGK-RKDXNWHRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-8-fluoro-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-8-fluoro-4-oxo-1H-quinoline-2-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-8-fluoro-4-oxo-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.343197
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8239352
• LogD (pH = 7.4): -0.5542063
• Log P: -0.30600947
• 摩尔折射率: 78.9559 cm^3
• 极化性: 28.829966 Å^3
• 极化表面积: 84.22 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: 3
• 质子供体: 3
• Log P: 1.28
• LOG S: -2.4
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 2