{[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl){[1-(propan-2-yl)pyrrolidin-3-yl]methyl}amine

• ChemBase编号: 577984
• 分子式: C23H44N4O2S
• 平均质量: 440.68606
• 单一同位素质量: 440.31849767
• SMILES: c1(n(c(cn1)CN(CC1CN(CC1)C(C)C)C)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN(CC1CCN(C1)C(C)C)C
• InChI: InChI=1S/C23H44N4O2S/c1-7-8-12-27-22(15-24-23(27)30(28,29)14-9-10-19(2)3)18-25(6)16-21-11-13-26(17-21)20(4)5/h15,19-21H,7-14,16-18H2,1-6H3
• InChIKey: AOULSADADSVCAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl){[1-(propan-2-yl)pyrrolidin-3-yl]methyl}amine
• IUPAC传统名: {[3-butyl-2-(4-methylpentanesulfonyl)imidazol-4-yl]methyl}[(1-isopropylpyrrolidin-3-yl)methyl]methylamine
• 别名: ({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)[(1-isopropyl-3-pyrrolidinyl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.600934
• LogD (pH = 7.4): 2.4107282
• Log P: 3.8537612
• 摩尔折射率: 127.3571 cm^3
• 极化性: 50.369846 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.46
• LOG S: -2.13
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 9