4-[(3R,4R)-4-amino-3-hydroxypiperidine-1-carbonyl]-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 492433
• 分子式: C15H16FN3O3
• 平均质量: 305.3042432
• 单一同位素质量: 305.11756961
• SMILES: c1(C(=O)N2C[C@H]([C@@H](CC2)N)O)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)C(=O)c1cc(=O)[nH]c2c1ccc(c2)F
• InChI: InChI=1S/C15H16FN3O3/c16-8-1-2-9-10(6-14(21)18-12(9)5-8)15(22)19-4-3-11(17)13(20)7-19/h1-2,5-6,11,13,20H,3-4,7,17H2,(H,18,21)/t11-,13-/m1/s1
• InChIKey: TZWXHYCCNOZJOW-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4R)-4-amino-3-hydroxypiperidine-1-carbonyl]-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[(3R,4R)-4-amino-3-hydroxypiperidine-1-carbonyl]-7-fluoro-1H-quinolin-2-one
• 别名: 4-{[(3R*,4R*)-4-amino-3-hydroxypiperidin-1-yl]carbonyl}-7-fluoroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.96407
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.5861814
• LogD (pH = 7.4): -2.5778837
• Log P: -0.60777587
• 摩尔折射率: 79.5893 cm^3
• 极化性: 29.564753 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.67
• LOG S: -2.16
• 极化表面积: 99.42 Å^2
• 可自由旋转的化学键: 1