1-cyclohexyl-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2,6,6-trimethyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 494506
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: c12c(c(n(c1CC(CC2=O)(C)C)C1CCCCC1)C)CC(=O)N1CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C1CCCCC1
• InChI: InChI=1S/C22H32N2O3/c1-14-17(9-20(27)23-12-16(25)13-23)21-18(10-22(2,3)11-19(21)26)24(14)15-7-5-4-6-8-15/h15-16,25H,4-13H2,1-3H3
• InChIKey: SVMSRYJUTVBVKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2,6,6-trimethyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 1-cyclohexyl-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2,6,6-trimethyl-5,7-dihydroindol-4-one
• 别名: 1-cyclohexyl-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 14.754782
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4109745
• LogD (pH = 7.4): 2.4109745
• Log P: 2.4109745
• 摩尔折射率: 106.118 cm^3
• 极化性: 40.72329 Å^3
• 极化表面积: 62.54 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: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.62
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 3