N-{[1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]methyl}cyclopropanesulfonamide

• ChemBase编号: 531151
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: S(=O)(=O)(C1CC1)NCC1CN(Cc2nc3c(cc2)cccc3)CC1
• Canonical SMILES: O=S(=O)(C1CC1)NCC1CCN(C1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C18H23N3O2S/c22-24(23,17-7-8-17)19-11-14-9-10-21(12-14)13-16-6-5-15-3-1-2-4-18(15)20-16/h1-6,14,17,19H,7-13H2
• InChIKey: IFFKIBKIFRIEFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.231179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37324563
• LogD (pH = 7.4): 1.2130985
• Log P: 1.5063641
• 摩尔折射率: 94.0034 cm^3
• 极化性: 38.892952 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: 1.14
• LOG S: -1.69
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5