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

• ChemBase编号: 621377
• 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)NCC1(CN(CC1)C)C)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCC1(C)CCN(C1)C
• InChI: InChI=1S/C23H37N3O2/c1-7-9-26-16(2)17(21-18(26)12-22(3,4)13-19(21)27)11-20(28)24-14-23(5)8-10-25(6)15-23/h7-15H2,1-6H3,(H,24,28)
• InChIKey: VQQZBLBCKGMVDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-[(1,3-dimethyl-3-pyrrolidinyl)methyl]-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: 15.933726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.011609566
• LogD (pH = 7.4): 1.7857404
• Log P: 2.6459646
• 摩尔折射率: 115.3984 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.63
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4