3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[(3-methyloxetan-3-yl)methyl]benzene-1-sulfonamide

• ChemBase编号: 390352
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(CC2)N(C)C)ccc1)NCC1(COC1)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1cccc(c1)S(=O)(=O)NCC1(C)COC1)C
• InChI: InChI=1S/C18H27N3O4S/c1-18(12-25-13-18)11-19-26(23,24)16-6-4-5-14(9-16)17(22)21-8-7-15(10-21)20(2)3/h4-6,9,15,19H,7-8,10-13H2,1-3H3
• InChIKey: PSWXOGMTYZZUDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.915101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8049395
• LogD (pH = 7.4): -1.1352222
• Log P: 0.027124677
• 摩尔折射率: 100.7517 cm^3
• 极化性: 39.49036 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.73
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5