2-(3-cyclopropanecarbonyl-1H-indol-1-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 362454
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(cn(c2c1cccc2)CC(=O)NCC1CN(CC1)C)C(=O)C1CC1
• Canonical SMILES: CN1CCC(C1)CNC(=O)Cn1cc(c2c1cccc2)C(=O)C1CC1
• InChI: InChI=1S/C20H25N3O2/c1-22-9-8-14(11-22)10-21-19(24)13-23-12-17(20(25)15-6-7-15)16-4-2-3-5-18(16)23/h2-5,12,14-15H,6-11,13H2,1H3,(H,21,24)
• InChIKey: NGXYAQLWNXOHMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyclopropanecarbonyl-1H-indol-1-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(3-cyclopropanecarbonylindol-1-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
• 别名: 2-[3-(cyclopropylcarbonyl)-1H-indol-1-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.570586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6147897
• LogD (pH = 7.4): -0.047294077
• Log P: 1.6122394
• 摩尔折射率: 98.216 cm^3
• 极化性: 38.974842 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: 3
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.55
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6