1-[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl]-N,N-diethylpyrrolidin-3-amine

• ChemBase编号: 763184
• 分子式: C21H38N4O2S
• 平均质量: 410.61702
• 单一同位素质量: 410.27154748
• SMILES: c1(S(=O)(=O)CC2CCC2)n(c(cn1)CN1CC(CC1)N(CC)CC)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN1CCC(C1)N(CC)CC
• InChI: InChI=1S/C21H38N4O2S/c1-4-7-12-25-20(16-23-13-11-19(15-23)24(5-2)6-3)14-22-21(25)28(26,27)17-18-9-8-10-18/h14,18-19H,4-13,15-17H2,1-3H3
• InChIKey: QHPKQQRYIMQRJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl]-N,N-diethylpyrrolidin-3-amine
• IUPAC传统名: 1-[(3-butyl-2-cyclobutylmethanesulfonylimidazol-4-yl)methyl]-N,N-diethylpyrrolidin-3-amine
• 别名: 1-({1-butyl-2-[(cyclobutylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-N,N-diethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.1181922
• LogD (pH = 7.4): 1.6101227
• Log P: 2.8461049
• 摩尔折射率: 116.2231 cm^3
• 极化性: 45.95782 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.08
• LOG S: -1.44
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6