N-[(1r,4r)-4-hydroxycyclohexyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

• ChemBase编号: 862398
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: c12c(n(c(c1CC(=O)N[C@@H]1CC[C@H](CC1)O)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C22H34N2O3/c1-5-10-24-14(2)17(21-18(24)12-22(3,4)13-19(21)26)11-20(27)23-15-6-8-16(25)9-7-15/h15-16,25H,5-13H2,1-4H3,(H,23,27)/t15-,16-
• InChIKey: ICCDUSGQMZQWIM-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: N-[(1r,4r)-4-hydroxycyclohexyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(1r,4r)-4-hydroxycyclohexyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-(trans-4-hydroxycyclohexyl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.126642
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.48177
• LogD (pH = 7.4): 2.48177
• Log P: 2.48177
• 摩尔折射率: 108.1699 cm^3
• 极化性: 41.44887 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -5.35
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3