1-{2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 768956
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: n1(c(=O)cc(c2c1cccc2)C)CC(=O)N1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)Cn1c(=O)cc(c2c1cccc2)C
• InChI: InChI=1S/C20H26N2O3/c1-14-11-17(23)22(16-8-6-5-7-15(14)16)12-18(24)21-10-9-20(4,25)19(2,3)13-21/h5-8,11,25H,9-10,12-13H2,1-4H3/t20-/m0/s1
• InChIKey: UQMNNTNRTIHPAW-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-{2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-oxoethyl}-4-methylquinolin-2-one
• 别名: 1-{2-[(4S*)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-oxoethyl}-4-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.4345045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4493072
• LogD (pH = 7.4): 1.4493072
• Log P: 1.4493072
• 摩尔折射率: 97.4991 cm^3
• 极化性: 37.50591 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.84
• LOG S: -4.12
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 2