3-ethyl-5-hydroxy-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}adamantane-1-carboxamide

• ChemBase编号: 511030
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C12(C(=O)NCC3(CC3)Cn3cncc3)CC3(CC(C1)(CC(C2)C3)CC)O
• Canonical SMILES: CCC12CC3CC(C1)(O)CC(C2)(C3)C(=O)NCC1(CC1)Cn1ccnc1
• InChI: InChI=1S/C21H31N3O2/c1-2-18-7-16-8-20(10-18,12-21(26,9-16)11-18)17(25)23-13-19(3-4-19)14-24-6-5-22-15-24/h5-6,15-16,26H,2-4,7-14H2,1H3,(H,23,25)
• InChIKey: AABBCAJVTKRLBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-hydroxy-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}adamantane-1-carboxamide
• IUPAC传统名: 3-ethyl-5-hydroxy-N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}adamantane-1-carboxamide
• 别名: 3-ethyl-5-hydroxy-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}adamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.672975
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1683896
• LogD (pH = 7.4): 1.6326631
• Log P: 1.7007542
• 摩尔折射率: 99.6284 cm^3
• 极化性: 39.2071 Å^3
• 极化表面积: 67.15 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: 2.24
• LOG S: -3.72
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6