4-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidine-1-carbonyl]-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 771306
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(C2CCC2)O)C)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)cc2C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C20H23FN2O3/c1-12-11-23(8-7-20(12,26)13-3-2-4-13)19(25)16-10-18(24)22-17-9-14(21)5-6-15(16)17/h5-6,9-10,12-13,26H,2-4,7-8,11H2,1H3,(H,22,24)/t12-,20+/m1/s1
• InChIKey: BFLJJRGODJZNOW-ODXCJYRJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.96711
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8176378
• LogD (pH = 7.4): 1.8176377
• Log P: 1.8176388
• 摩尔折射率: 97.6837 cm^3
• 极化性: 36.471054 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.33
• LOG S: -3.8
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 2