N-[(1R,3R)-3-aminocyclopentyl]-6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 586880
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(c(=O)c2c([nH]c1)ccc(c2)OC)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C16H19N3O3/c1-22-11-4-5-14-12(7-11)15(20)13(8-18-14)16(21)19-10-3-2-9(17)6-10/h4-5,7-10H,2-3,6,17H2,1H3,(H,18,20)(H,19,21)/t9-,10-/m1/s1
• InChIKey: JKOYKRUSJDAQTH-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-6-methoxy-4-oxo-1H-quinoline-3-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.852165
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.326998
• LogD (pH = 7.4): -1.145711
• Log P: -0.62105316
• 摩尔折射率: 83.9717 cm^3
• 极化性: 31.655937 Å^3
• 极化表面积: 93.45 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: 4
• 质子供体: 3
• Log P: 1.32
• LOG S: -2.52
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 3