3-ethyl-5-hydroxy-N-{2-[(pyridin-3-yl)amino]ethyl}adamantane-1-carboxamide

• ChemBase编号: 708467
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C12(C(=O)NCCNc3cnccc3)CC3(CC(C1)(CC(C2)C3)CC)O
• Canonical SMILES: CCC12CC3CC(C1)(O)CC(C2)(C3)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C20H29N3O2/c1-2-18-8-15-9-19(12-18,14-20(25,10-15)13-18)17(24)23-7-6-22-16-4-3-5-21-11-16/h3-5,11,15,22,25H,2,6-10,12-14H2,1H3,(H,23,24)
• InChIKey: CVDKPCBKBWDDRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-hydroxy-N-{2-[(pyridin-3-yl)amino]ethyl}adamantane-1-carboxamide
• IUPAC传统名: 3-ethyl-5-hydroxy-N-[2-(pyridin-3-ylamino)ethyl]adamantane-1-carboxamide
• 别名: 3-ethyl-5-hydroxy-N-[2-(pyridin-3-ylamino)ethyl]adamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.666845
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0062518
• LogD (pH = 7.4): 1.2773625
• Log P: 1.2827449
• 摩尔折射率: 97.9913 cm^3
• 极化性: 37.836693 Å^3
• 极化表面积: 74.25 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: 3
• Log P: 0.5
• LOG S: -2.13
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6