4-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 697813
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: c1(C(=O)N2C[C@H](C[C@H](C2)CO)CN(C)C)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1cc(=O)[nH]c2c1ccc(c2)F
• InChI: InChI=1S/C19H24FN3O3/c1-22(2)8-12-5-13(11-24)10-23(9-12)19(26)16-7-18(25)21-17-6-14(20)3-4-15(16)17/h3-4,6-7,12-13,24H,5,8-11H2,1-2H3,(H,21,25)/t12-,13-/m1/s1
• InChIKey: APKILGMEHXZWSY-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]-7-fluoro-1H-quinolin-2-one
• 别名: 4-{[(3R*,5R*)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]carbonyl}-7-fluoroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.987371
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0139556
• LogD (pH = 7.4): -1.7257272
• Log P: 0.37015554
• 摩尔折射率: 99.5822 cm^3
• 极化性: 36.88454 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.16
• LOG S: -2.88
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 4