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

• ChemBase编号: 526328
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: c12c(c(n(c1CC(CC2=O)(C)C)CCC)C)CC(=O)N(CCN1CCCC1)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N(CCN1CCCC1)C
• InChI: InChI=1S/C23H37N3O2/c1-6-9-26-17(2)18(22-19(26)15-23(3,4)16-20(22)27)14-21(28)24(5)12-13-25-10-7-8-11-25/h6-16H2,1-5H3
• InChIKey: SNQPKOHRAGKMSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(pyrrolidin-1-yl)ethyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(pyrrolidin-1-yl)ethyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-methyl-N-[2-(1-pyrrolidinyl)ethyl]-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: 17.381704
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2622126
• LogD (pH = 7.4): 2.0249367
• Log P: 2.7173362
• 摩尔折射率: 115.943 cm^3
• 极化性: 44.195747 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.07
• LOG S: -3.79
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5