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: 527153
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: c12c(n(c(c1CC(=O)NCCN1CCCC1)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCCN1CCCC1
• InChI: InChI=1S/C22H35N3O2/c1-5-9-25-16(2)17(21-18(25)14-22(3,4)15-19(21)26)13-20(27)23-8-12-24-10-6-7-11-24/h5-15H2,1-4H3,(H,23,27)
• InChIKey: GEPRBNWABHRYMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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-[2-(pyrrolidin-1-yl)ethyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: 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: 15.880006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17578301
• LogD (pH = 7.4): 1.9156845
• Log P: 2.4936602
• 摩尔折射率: 111.0463 cm^3
• 极化性: 42.353462 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: -4.42
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5