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

• ChemBase编号: 781209
• 分子式: C23H39N3O3S
• 平均质量: 437.63906
• 单一同位素质量: 437.27121312
• SMILES: c1(n(c(cn1)CN(CC12CC3CC(C1)CC(C2)C3)CCO)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN(CC12CC3CC(C2)CC(C1)C3)CCO
• InChI: InChI=1S/C23H39N3O3S/c1-3-5-6-26-21(15-24-22(26)30(28,29)4-2)16-25(7-8-27)17-23-12-18-9-19(13-23)11-20(10-18)14-23/h15,18-20,27H,3-14,16-17H2,1-2H3
• InChIKey: UKJGQIALPZKJJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.592465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7992449
• LogD (pH = 7.4): 2.952417
• Log P: 3.033092
• 摩尔折射率: 120.8226 cm^3
• 极化性: 48.01165 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.45
• LOG S: -1.91
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 8