3-ethyl-5-hydroxy-N-{3-[methyl(phenyl)amino]propyl}adamantane-1-carboxamide

• ChemBase编号: 532201
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: C12(C(=O)NCCCN(c3ccccc3)C)CC3(CC(C1)(CC(C2)C3)CC)O
• Canonical SMILES: CCC12CC3CC(C1)(O)CC(C2)(C3)C(=O)NCCCN(c1ccccc1)C
• InChI: InChI=1S/C23H34N2O2/c1-3-21-12-18-13-22(15-21,17-23(27,14-18)16-21)20(26)24-10-7-11-25(2)19-8-5-4-6-9-19/h4-6,8-9,18,27H,3,7,10-17H2,1-2H3,(H,24,26)
• InChIKey: APIZZLGMESRMNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-hydroxy-N-{3-[methyl(phenyl)amino]propyl}adamantane-1-carboxamide
• IUPAC传统名: 3-ethyl-5-hydroxy-N-{3-[methyl(phenyl)amino]propyl}adamantane-1-carboxamide
• 别名: 3-ethyl-5-hydroxy-N-{3-[methyl(phenyl)amino]propyl}adamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.697744
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9274774
• LogD (pH = 7.4): 3.190994
• Log P: 3.1956427
• 摩尔折射率: 109.2484 cm^3
• 极化性: 42.419098 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.53
• LOG S: -4.92
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7