2-(2,3-dihydro-1H-inden-1-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]acetamide

• ChemBase编号: 664992
• 分子式: C17H23NO2
• 平均质量: 273.37002
• 单一同位素质量: 273.17287898
• SMILES: C(=O)(CC1c2c(CC1)cccc2)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C17H23NO2/c19-15-9-7-14(8-10-15)18-17(20)11-13-6-5-12-3-1-2-4-16(12)13/h1-4,13-15,19H,5-11H2,(H,18,20)/t13?,14-,15-
• InChIKey: PDQZOZUGHOKEKS-NJIVVBIYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(trans-4-hydroxycyclohexyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.167221
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2215626
• LogD (pH = 7.4): 2.2215629
• Log P: 2.2215629
• 摩尔折射率: 79.1568 cm^3
• 极化性: 30.875147 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.0
• LOG S: -2.9
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3