3-fluoro-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}benzene-1-sulfonamide

• ChemBase编号: 630472
• 分子式: C17H20FN3O2S
• 平均质量: 349.4230032
• 单一同位素质量: 349.12602612
• SMILES: S(=O)(=O)(c1cc(F)ccc1)NCC1CN(Cc2ncccc2)CC1
• Canonical SMILES: Fc1cccc(c1)S(=O)(=O)NCC1CCN(C1)Cc1ccccn1
• InChI: InChI=1S/C17H20FN3O2S/c18-15-4-3-6-17(10-15)24(22,23)20-11-14-7-9-21(12-14)13-16-5-1-2-8-19-16/h1-6,8,10,14,20H,7,9,11-13H2
• InChIKey: REPZNKRRMLLFHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 3-fluoro-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}benzenesulfonamide
• 别名: 3-fluoro-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.356598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15973084
• LogD (pH = 7.4): 1.4829184
• Log P: 1.6183221
• 摩尔折射率: 90.8318 cm^3
• 极化性: 35.820152 Å^3
• 极化表面积: 62.3 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: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -0.94
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5