3-[3-({[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase编号: 697894
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N)CN(CC1CN(C(=O)C1)C(C)(C)C)C
• Canonical SMILES: CN(Cc1cn(c2c1cccc2)CCC(=O)N)CC1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C22H32N4O2/c1-22(2,3)26-13-16(11-21(26)28)12-24(4)14-17-15-25(10-9-20(23)27)19-8-6-5-7-18(17)19/h5-8,15-16H,9-14H2,1-4H3,(H2,23,27)
• InChIKey: HQVDYKMRPVPMFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-({[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC传统名: 3-[3-({[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}methyl)indol-1-yl]propanamide
• 别名: 3-(3-{[[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino]methyl}-1H-indol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.612854
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0872688
• LogD (pH = 7.4): -0.9257722
• Log P: 1.3315885
• 摩尔折射率: 112.1905 cm^3
• 极化性: 44.53391 Å^3
• 极化表面积: 71.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.98
• 极化表面积: 71.57 Å^2
• 可自由旋转的化学键: 8