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

• ChemBase编号: 625659
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: n1(c2c(c(c1C)CC(=O)N[C@@H]1CC[C@H](CC1)O)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N[C@@H]1CC[C@H](CC1)O)C
• InChI: InChI=1S/C23H36N2O3/c1-14(2)13-25-15(3)18(22-19(25)11-23(4,5)12-20(22)27)10-21(28)24-16-6-8-17(26)9-7-16/h14,16-17,26H,6-13H2,1-5H3,(H,24,28)/t16-,17-
• InChIKey: NBJRUESYOHURCX-QAQDUYKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.134638
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8467429
• LogD (pH = 7.4): 2.8467429
• Log P: 2.8467429
• 摩尔折射率: 112.6415 cm^3
• 极化性: 43.28908 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: 2.82
• LOG S: -5.43
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4