[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl](methyl)[3-(pyrrolidin-1-yl)propyl]amine

• ChemBase编号: 331382
• 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)CN(CCCN1CCCC1)C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN(CCCN1CCCC1)C
• InChI: InChI=1S/C21H38N4O2S/c1-3-4-15-25-20(17-23(2)11-8-14-24-12-5-6-13-24)16-22-21(25)28(26,27)18-19-9-7-10-19/h16,19H,3-15,17-18H2,1-2H3
• InChIKey: SNEQXKKSWPCORC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl](methyl)[3-(pyrrolidin-1-yl)propyl]amine
• IUPAC传统名: [(3-butyl-2-cyclobutylmethanesulfonylimidazol-4-yl)methyl](methyl)[3-(pyrrolidin-1-yl)propyl]amine
• 别名: ({1-butyl-2-[(cyclobutylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl[3-(1-pyrrolidinyl)propyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.34864813
• LogD (pH = 7.4): 1.4624712
• Log P: 2.6500442
• 摩尔折射率: 116.5657 cm^3
• 极化性: 45.957825 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.98
• LOG S: -1.47
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 10