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

• ChemBase编号: 486706
• 分子式: C22H40N4O2S
• 平均质量: 424.6436
• 单一同位素质量: 424.28719754
• SMILES: c1(S(=O)(=O)CC2CCC2)n(c(cn1)CN(CCC(N1CCCC1)C)C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN(CCC(N1CCCC1)C)C
• InChI: InChI=1S/C22H40N4O2S/c1-4-5-14-26-21(16-23-22(26)29(27,28)18-20-9-8-10-20)17-24(3)15-11-19(2)25-12-6-7-13-25/h16,19-20H,4-15,17-18H2,1-3H3
• InChIKey: NPYGAIVRFLYIHX-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)butyl]amine
• IUPAC传统名: [(3-butyl-2-cyclobutylmethanesulfonylimidazol-4-yl)methyl](methyl)[3-(pyrrolidin-1-yl)butyl]amine
• 别名: ({1-butyl-2-[(cyclobutylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl[3-(1-pyrrolidinyl)butyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12711221
• LogD (pH = 7.4): 1.6141349
• Log P: 3.0666192
• 摩尔折射率: 120.9845 cm^3
• 极化性: 47.799004 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: 4.29
• LOG S: -1.44
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 10