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

• ChemBase编号: 702458
• 分子式: C14H22ClN3O2S
• 平均质量: 331.86138
• 单一同位素质量: 331.11212564
• SMILES: S(=O)(=O)(NCC1CN(Cc2cnc(Cl)cc2)CC1)CCC
• Canonical SMILES: CCCS(=O)(=O)NCC1CCN(C1)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C14H22ClN3O2S/c1-2-7-21(19,20)17-9-13-5-6-18(11-13)10-12-3-4-14(15)16-8-12/h3-4,8,13,17H,2,5-7,9-11H2,1H3
• InChIKey: BMSZIVNJVIMGLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.116336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45619634
• LogD (pH = 7.4): 0.96360224
• Log P: 1.1353636
• 摩尔折射率: 86.2511 cm^3
• 极化性: 34.0698 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: 1.15
• LOG S: -1.59
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6