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

• ChemBase编号: 471169
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C19H24N2O3/c1-13-11-20(9-8-19(13,3)24)18(23)12-21-14(2)10-17(22)15-6-4-5-7-16(15)21/h4-7,10,13,24H,8-9,11-12H2,1-3H3/t13-,19+/m1/s1
• InChIKey: ITNPQWHTIWWNGY-YJYMSZOUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.714017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1842865
• LogD (pH = 7.4): 1.1842877
• Log P: 1.1842877
• 摩尔折射率: 95.5517 cm^3
• 极化性: 35.587017 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: 1.99
• LOG S: -3.29
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 2