[(2,2-dimethyl-1-phenylcyclopropyl)methyl]({[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 432992
• 分子式: C22H33N3O2S
• 平均质量: 403.58132
• 单一同位素质量: 403.22934831
• SMILES: c1(n(c(cn1)CN(CC1(C(C1)(C)C)c1ccccc1)C)CC(C)C)S(=O)(=O)C
• Canonical SMILES: CN(CC1(CC1(C)C)c1ccccc1)Cc1cnc(n1CC(C)C)S(=O)(=O)C
• InChI: InChI=1S/C22H33N3O2S/c1-17(2)13-25-19(12-23-20(25)28(6,26)27)14-24(5)16-22(15-21(22,3)4)18-10-8-7-9-11-18/h7-12,17H,13-16H2,1-6H3
• InChIKey: HSVGOHYJKLEKEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-dimethyl-1-phenylcyclopropyl)methyl]({[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: [(2,2-dimethyl-1-phenylcyclopropyl)methyl]({[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl})methylamine
• 别名: 1-(2,2-dimethyl-1-phenylcyclopropyl)-N-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 19.311186
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3535578
• LogD (pH = 7.4): 3.507348
• Log P: 3.5881598
• 摩尔折射率: 115.0096 cm^3
• 极化性: 45.467205 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.86
• LOG S: -3.45
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6