4-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 488436
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)C)(C)C)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: O=C(c1c[nH]c(=O)c2c1cccc2)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C18H22N2O3/c1-17(2)11-20(9-8-18(17,3)23)16(22)14-10-19-15(21)13-7-5-4-6-12(13)14/h4-7,10,23H,8-9,11H2,1-3H3,(H,19,21)/t18-/m0/s1
• InChIKey: WNUFQFSLTYEQRC-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 4-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]-2H-isoquinolin-1-one
• 别名: 4-{[(4S*)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]carbonyl}isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.582086
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0260361
• LogD (pH = 7.4): 1.0260125
• Log P: 1.0260378
• 摩尔折射率: 88.1724 cm^3
• 极化性: 33.618374 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.66
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 1