4-ethanesulfonamido-N-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 822087
• 分子式: C19H31N3O3S
• 平均质量: 381.53274
• 单一同位素质量: 381.20861287
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)N(CC2CN(CC(C)C)CC2)C)cc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)N(CC1CCN(C1)CC(C)C)C
• InChI: InChI=1S/C19H31N3O3S/c1-5-26(24,25)20-18-8-6-17(7-9-18)19(23)21(4)13-16-10-11-22(14-16)12-15(2)3/h6-9,15-16,20H,5,10-14H2,1-4H3
• InChIKey: WYSKEDLJJMANNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethanesulfonamido-N-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 4-ethanesulfonamido-N-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 4-[(ethylsulfonyl)amino]-N-[(1-isobutyl-3-pyrrolidinyl)methyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.130471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.958107
• LogD (pH = 7.4): -0.91131634
• Log P: 0.6527258
• 摩尔折射率: 105.7989 cm^3
• 极化性: 41.365063 Å^3
• 极化表面积: 69.72 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: 1.71
• LOG S: -2.53
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5