(adamantan-1-ylmethyl)({[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 581435
• 分子式: C22H37N3O2S
• 平均质量: 407.61308
• 单一同位素质量: 407.26064844
• SMILES: c1(n(c(cn1)CN(CC12CC3CC(C1)CC(C2)C3)C)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN(CC12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C22H37N3O2S/c1-4-6-7-25-20(14-23-21(25)28(26,27)5-2)15-24(3)16-22-11-17-8-18(12-22)10-19(9-17)13-22/h14,17-19H,4-13,15-16H2,1-3H3
• InChIKey: MTJHKUHKTOCLID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (adamantan-1-ylmethyl)({[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: (adamantan-1-ylmethyl)({[3-butyl-2-(ethanesulfonyl)imidazol-4-yl]methyl})methylamine
• 别名: (1-adamantylmethyl){[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 19.793207
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3366907
• LogD (pH = 7.4): 3.6105506
• Log P: 3.7231941
• 摩尔折射率: 114.5303 cm^3
• 极化性: 45.543793 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.97
• LOG S: -2.05
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6