3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-N-methyl-N-[2-(methylamino)ethyl]benzene-1-sulfonamide

• ChemBase编号: 344168
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(CC2)COC)ccc1)N(CCNC)C
• Canonical SMILES: CNCCN(S(=O)(=O)c1cccc(c1)C(=O)N1CCC(C1)COC)C
• InChI: InChI=1S/C17H27N3O4S/c1-18-8-10-19(2)25(22,23)16-6-4-5-15(11-16)17(21)20-9-7-14(12-20)13-24-3/h4-6,11,14,18H,7-10,12-13H2,1-3H3
• InChIKey: VCZCQBYZKIHHPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-N-methyl-N-[2-(methylamino)ethyl]benzene-1-sulfonamide
• IUPAC传统名: 3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-N-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
• 别名: 3-{[3-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-N-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0721462
• LogD (pH = 7.4): -1.621724
• Log P: -0.021007365
• 摩尔折射率: 98.1992 cm^3
• 极化性: 38.37438 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.96
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7