2-[(adamantan-1-ylmethyl)[(4-methyl-1H-imidazol-5-yl)methyl]amino]ethan-1-ol

• ChemBase编号: 364906
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: c1(c(nc[nH]1)C)CN(CC12CC3CC(C1)CC(C2)C3)CCO
• Canonical SMILES: OCCN(CC12CC3CC(C2)CC(C1)C3)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H29N3O/c1-13-17(20-12-19-13)10-21(2-3-22)11-18-7-14-4-15(8-18)6-16(5-14)9-18/h12,14-16,22H,2-11H2,1H3,(H,19,20)
• InChIKey: HDVLQKOLFGHATB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.043204
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4228338
• LogD (pH = 7.4): 0.39487892
• Log P: 1.5833315
• 摩尔折射率: 88.5013 cm^3
• 极化性: 34.646564 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -2.78
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6