3-(3-methoxypyrrolidine-1-carbonyl)-N-[2-(pyrrolidin-1-yl)ethyl]benzene-1-sulfonamide

• ChemBase编号: 699946
• 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)OC)ccc1)NCCN1CCCC1
• Canonical SMILES: COC1CCN(C1)C(=O)c1cccc(c1)S(=O)(=O)NCCN1CCCC1
• InChI: InChI=1S/C18H27N3O4S/c1-25-16-7-11-21(14-16)18(22)15-5-4-6-17(13-15)26(23,24)19-8-12-20-9-2-3-10-20/h4-6,13,16,19H,2-3,7-12,14H2,1H3
• InChIKey: INMWPHFWUXVFMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypyrrolidine-1-carbonyl)-N-[2-(pyrrolidin-1-yl)ethyl]benzene-1-sulfonamide
• IUPAC传统名: 3-(3-methoxypyrrolidine-1-carbonyl)-N-[2-(pyrrolidin-1-yl)ethyl]benzenesulfonamide
• 别名: 3-[(3-methoxypyrrolidin-1-yl)carbonyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.87919
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5258261
• LogD (pH = 7.4): 0.09343482
• Log P: 0.42661342
• 摩尔折射率: 101.1546 cm^3
• 极化性: 39.49035 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.05
• LOG S: -3.25
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6