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

• ChemBase编号: 540241
• 分子式: C26H37N3O4
• 平均质量: 455.58968
• 单一同位素质量: 455.27840668
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(C(=O)OCC)CC1)C(=O)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1ccc(c(=O)[nH]1)C(=O)NCC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C26H37N3O4/c1-2-33-26(32)18-5-7-29(8-6-18)15-21-3-4-22(25(31)28-21)24(30)27-14-23-19-10-16-9-17(12-19)13-20(23)11-16/h3-4,16-20,23H,2,5-15H2,1H3,(H,27,30)(H,28,31)
• InChIKey: NWJMGVPGHWMDTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.168282
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28660414
• LogD (pH = 7.4): 1.6491569
• Log P: 1.7954682
• 摩尔折射率: 128.1627 cm^3
• 极化性: 49.210247 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.42
• LOG S: -5.67
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 6