N-({1-[(1-acetamido-2,5-dimethyl-1H-pyrrol-3-yl)methyl]pyrrolidin-3-yl}methyl)-2,2-dimethylpropanamide

• ChemBase编号: 697890
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: n1(c(c(cc1C)CN1CC(CNC(=O)C(C)(C)C)CC1)C)NC(=O)C
• Canonical SMILES: CC(=O)Nn1c(C)cc(c1C)CN1CCC(C1)CNC(=O)C(C)(C)C
• InChI: InChI=1S/C19H32N4O2/c1-13-9-17(14(2)23(13)21-15(3)24)12-22-8-7-16(11-22)10-20-18(25)19(4,5)6/h9,16H,7-8,10-12H2,1-6H3,(H,20,25)(H,21,24)
• InChIKey: XXXAVHJKUFRREH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-acetamido-2,5-dimethyl-1H-pyrrol-3-yl)methyl]pyrrolidin-3-yl}methyl)-2,2-dimethylpropanamide
• IUPAC传统名: N-({1-[(1-acetamido-2,5-dimethylpyrrol-3-yl)methyl]pyrrolidin-3-yl}methyl)-2,2-dimethylpropanamide
• 别名: N-[(1-{[1-(acetylamino)-2,5-dimethyl-1H-pyrrol-3-yl]methyl}pyrrolidin-3-yl)methyl]-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.822882
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0629623
• LogD (pH = 7.4): -0.386455
• Log P: 1.0222263
• 摩尔折射率: 102.5817 cm^3
• 极化性: 38.706276 Å^3
• 极化表面积: 66.37 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: 2
• Log P: 1.93
• LOG S: -3.39
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 6