N-methyl-3-(2-methylpyrrolidine-1-carbonyl)-N-(pyrazin-2-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 380454
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(N(Cc1nccnc1)C)c1cc(C(=O)N2C(CCC2)C)ccc1
• Canonical SMILES: CC1CCCN1C(=O)c1cccc(c1)S(=O)(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C18H22N4O3S/c1-14-5-4-10-22(14)18(23)15-6-3-7-17(11-15)26(24,25)21(2)13-16-12-19-8-9-20-16/h3,6-9,11-12,14H,4-5,10,13H2,1-2H3
• InChIKey: SFZCGTJUPKMCKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-methylpyrrolidine-1-carbonyl)-N-(pyrazin-2-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: N-methyl-3-(2-methylpyrrolidine-1-carbonyl)-N-(pyrazin-2-ylmethyl)benzenesulfonamide
• 别名: N-methyl-3-[(2-methylpyrrolidin-1-yl)carbonyl]-N-(pyrazin-2-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5175909
• LogD (pH = 7.4): 0.51759374
• Log P: 0.5175938
• 摩尔折射率: 98.6175 cm^3
• 极化性: 38.42756 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.48
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4