N-({1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)propane-1-sulfonamide

• ChemBase编号: 514952
• 分子式: C15H25N3O2S
• 平均质量: 311.4429
• 单一同位素质量: 311.16674806
• SMILES: S(=O)(=O)(NCC1CN(Cc2nc(ccc2)C)CC1)CCC
• Canonical SMILES: CCCS(=O)(=O)NCC1CCN(C1)Cc1cccc(n1)C
• InChI: InChI=1S/C15H25N3O2S/c1-3-9-21(19,20)16-10-14-7-8-18(11-14)12-15-6-4-5-13(2)17-15/h4-6,14,16H,3,7-12H2,1-2H3
• InChIKey: FWJPPBYUBROFCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)propane-1-sulfonamide
• IUPAC传统名: N-({1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)propane-1-sulfonamide
• 别名: N-({1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)propane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.116342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1123854
• LogD (pH = 7.4): 0.33633974
• Log P: 0.5239838
• 摩尔折射率: 84.4543 cm^3
• 极化性: 33.876186 Å^3
• 极化表面积: 62.3 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: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: 0.03
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6