methyl({[1-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)-1H-imidazol-5-yl]methyl})[2-(pyrrolidin-1-yl)ethyl]amine

• ChemBase编号: 846548
• 分子式: C20H36N4O3S
• 平均质量: 412.58984
• 单一同位素质量: 412.25081203
• SMILES: c1(S(=O)(=O)CC2OCCC2)n(c(cn1)CN(CCN1CCCC1)C)CC(C)C
• Canonical SMILES: CN(Cc1cnc(n1CC(C)C)S(=O)(=O)CC1CCCO1)CCN1CCCC1
• InChI: InChI=1S/C20H36N4O3S/c1-17(2)14-24-18(15-22(3)10-11-23-8-4-5-9-23)13-21-20(24)28(25,26)16-19-7-6-12-27-19/h13,17,19H,4-12,14-16H2,1-3H3
• InChIKey: GUSQNRIMJFBNEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)-1H-imidazol-5-yl]methyl})[2-(pyrrolidin-1-yl)ethyl]amine
• IUPAC传统名: methyl({[3-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)imidazol-4-yl]methyl})[2-(pyrrolidin-1-yl)ethyl]amine
• 别名: ({1-isobutyl-2-[(tetrahydro-2-furanylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl[2-(1-pyrrolidinyl)ethyl]amine

理论计算性质

JChem

• Acid pKa: 18.208725
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6700577
• LogD (pH = 7.4): 1.081123
• Log P: 1.7039317
• 摩尔折射率: 112.869 cm^3
• 极化性: 44.819817 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.85
• LOG S: 0.12
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 9