3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)benzene-1-sulfonamide

• ChemBase编号: 347329
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(NC1C(=O)N(CC1)C)c1cc(C(=O)N2CC=C(CC2)C)ccc1
• Canonical SMILES: CC1=CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)NC1CCN(C1=O)C
• InChI: InChI=1S/C18H23N3O4S/c1-13-6-10-21(11-7-13)17(22)14-4-3-5-15(12-14)26(24,25)19-16-8-9-20(2)18(16)23/h3-6,12,16,19H,7-11H2,1-2H3
• InChIKey: UIEALZFTXMIAOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)benzene-1-sulfonamide
• IUPAC传统名: N-(1-methyl-2-oxopyrrolidin-3-yl)-3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzenesulfonamide
• 别名: 3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.842161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20742461
• LogD (pH = 7.4): 0.20605491
• Log P: 0.2074422
• 摩尔折射率: 99.7129 cm^3
• 极化性: 38.25437 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.44
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3