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

• ChemBase编号: 395722
• 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)NCCC1N(CCC1)C)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCCC1CCCN1C
• InChI: InChI=1S/C23H37N3O2/c1-6-11-26-16(2)18(22-19(26)14-23(3,4)15-20(22)27)13-21(28)24-10-9-17-8-7-12-25(17)5/h17H,6-15H2,1-5H3,(H,24,28)
• InChIKey: YXSGKLJVGBYTHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpyrrolidin-2-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-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-[2-(1-methyl-2-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: 15.953593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.37639266
• LogD (pH = 7.4): 1.3428491
• Log P: 2.6133869
• 摩尔折射率: 115.5819 cm^3
• 极化性: 44.195747 Å^3
• 极化表面积: 54.34 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: 1
• Log P: 3.68
• LOG S: -4.72
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5