[(1-ethylpyrrolidin-3-yl)methyl](methyl){[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 575102
• 分子式: C23H36N4O2S
• 平均质量: 432.62254
• 单一同位素质量: 432.25589741
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(CC1CN(CC1)CC)C)CCc1ccccc1
• Canonical SMILES: CCN1CCC(C1)CN(Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C)C
• InChI: InChI=1S/C23H36N4O2S/c1-5-26-13-11-21(17-26)16-25(4)18-22-15-24-23(30(28,29)19(2)3)27(22)14-12-20-9-7-6-8-10-20/h6-10,15,19,21H,5,11-14,16-18H2,1-4H3
• InChIKey: YDIKQEIDVUYZPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethylpyrrolidin-3-yl)methyl](methyl){[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: [(1-ethylpyrrolidin-3-yl)methyl](methyl){[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}amine
• 别名: 1-(1-ethyl-3-pyrrolidinyl)-N-{[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.070863
• LogD (pH = 7.4): 1.8151423
• Log P: 2.996507
• 摩尔折射率: 124.4935 cm^3
• 极化性: 48.83815 Å^3
• 极化表面积: 58.44 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: 6
• 质子供体: 0
• Log P: 3.16
• LOG S: -1.6
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 8