N-{[1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]methyl}cyclopropanesulfonamide

• ChemBase编号: 680746
• 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(Cc2c3c(ncc2)cccc3)CC1
• Canonical SMILES: O=S(=O)(C1CC1)NCC1CCN(C1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C18H23N3O2S/c22-24(23,16-5-6-16)20-11-14-8-10-21(12-14)13-15-7-9-19-18-4-2-1-3-17(15)18/h1-4,7,9,14,16,20H,5-6,8,10-13H2
• InChIKey: ITAFPDOPFGSGON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]methyl}cyclopropanesulfonamide
• IUPAC传统名: N-{[1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]methyl}cyclopropanesulfonamide
• 别名: N-{[1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]methyl}cyclopropanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.234285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5513222
• LogD (pH = 7.4): 0.17433603
• Log P: 1.4248922
• 摩尔折射率: 94.5256 cm^3
• 极化性: 38.89255 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