ethyl 1-({5-[(adamantan-2-yl)carbamoyl]-6-oxo-1,6-dihydropyridin-2-yl}methyl)piperidine-4-carboxylate

• ChemBase编号: 668849
• 分子式: C25H35N3O4
• 平均质量: 441.5631
• 单一同位素质量: 441.26275662
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(C(=O)OCC)CC1)C(=O)NC1C2CC3CC1CC(C2)C3
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1ccc(c(=O)[nH]1)C(=O)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C25H35N3O4/c1-2-32-25(31)17-5-7-28(8-6-17)14-20-3-4-21(23(29)26-20)24(30)27-22-18-10-15-9-16(12-18)13-19(22)11-15/h3-4,15-19,22H,2,5-14H2,1H3,(H,26,29)(H,27,30)
• InChIKey: DJMPSTHHHPEGOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-({5-[(adamantan-2-yl)carbamoyl]-6-oxo-1,6-dihydropyridin-2-yl}methyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-({5-[(adamantan-2-yl)carbamoyl]-6-oxo-1H-pyridin-2-yl}methyl)piperidine-4-carboxylate
• 别名: ethyl 1-({5-[(2-adamantylamino)carbonyl]-6-oxo-1,6-dihydro-2-pyridinyl}methyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 10.1682005
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1274985
• LogD (pH = 7.4): 1.4900514
• Log P: 1.6363629
• 摩尔折射率: 123.2779 cm^3
• 极化性: 47.37234 Å^3
• 极化表面积: 87.74 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: 5
• 质子供体: 2
• Log P: 1.8
• LOG S: -5.27
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 5