2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[2-(dimethylamino)ethyl]acetamide

• ChemBase编号: 698457
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: c12c(n(c(c1CC(=O)NCCN(C)C)C)C1CCCCC1)CC(CC2=O)(C)C
• Canonical SMILES: CN(CCNC(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C1CCCCC1)C
• InChI: InChI=1S/C23H37N3O2/c1-16-18(13-21(28)24-11-12-25(4)5)22-19(14-23(2,3)15-20(22)27)26(16)17-9-7-6-8-10-17/h17H,6-15H2,1-5H3,(H,24,28)
• InChIKey: DRBPDOGDGNZULT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.906394
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.723841
• LogD (pH = 7.4): 2.4562626
• Log P: 3.007803
• 摩尔折射率: 115.2469 cm^3
• 极化性: 44.19548 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.04
• LOG S: -4.71
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5