3-(3-methoxypyrrolidine-1-carbonyl)-N-(pyridin-2-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 648044
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S(=O)(=O)(NCc1ncccc1)c1cc(C(=O)N2CC(CC2)OC)ccc1
• Canonical SMILES: COC1CCN(C1)C(=O)c1cccc(c1)S(=O)(=O)NCc1ccccn1
• InChI: InChI=1S/C18H21N3O4S/c1-25-16-8-10-21(13-16)18(22)14-5-4-7-17(11-14)26(23,24)20-12-15-6-2-3-9-19-15/h2-7,9,11,16,20H,8,10,12-13H2,1H3
• InChIKey: NFLILPSGJZPCNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.86201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5734459
• LogD (pH = 7.4): 0.58890027
• Log P: 0.590444
• 摩尔折射率: 97.528 cm^3
• 极化性: 38.181087 Å^3
• 极化表面积: 88.6 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: -0.62
• LOG S: -1.42
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5