(dicyclopropylmethyl)({[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 428509
• 分子式: C22H31N3O2S
• 平均质量: 401.56544
• 单一同位素质量: 401.21369825
• SMILES: c1(n(c(cn1)CN(C(C1CC1)C1CC1)C)CCCc1ccccc1)S(=O)(=O)C
• Canonical SMILES: CN(C(C1CC1)C1CC1)Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)C
• InChI: InChI=1S/C22H31N3O2S/c1-24(21(18-10-11-18)19-12-13-19)16-20-15-23-22(28(2,26)27)25(20)14-6-9-17-7-4-3-5-8-17/h3-5,7-8,15,18-19,21H,6,9-14,16H2,1-2H3
• InChIKey: UUOPLADOLDYWMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (dicyclopropylmethyl)({[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: (dicyclopropylmethyl)({[2-methanesulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl})methylamine
• 别名: (dicyclopropylmethyl)methyl{[2-(methylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 19.311296
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6467103
• LogD (pH = 7.4): 3.2412934
• Log P: 3.543033
• 摩尔折射率: 113.3294 cm^3
• 极化性: 44.740856 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 3.78
• LOG S: -2.01
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 9