N-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)cyclopropanesulfonamide

• ChemBase编号: 750494
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: S(=O)(=O)(C1CC1)NCC1CN(Cc2ncc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(C1)CNS(=O)(=O)C1CC1
• InChI: InChI=1S/C16H25N3O2S/c1-2-13-3-4-15(17-9-13)12-19-8-7-14(11-19)10-18-22(20,21)16-5-6-16/h3-4,9,14,16,18H,2,5-8,10-12H2,1H3
• InChIKey: ZEFJRXRFKQMKSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)cyclopropanesulfonamide
• IUPAC传统名: N-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)cyclopropanesulfonamide
• 别名: N-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)cyclopropanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.2310705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43053922
• LogD (pH = 7.4): 0.93991613
• Log P: 1.089027
• 摩尔折射率: 87.5674 cm^3
• 极化性: 34.98962 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: 0.78
• LOG S: 0.08
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6