N3-[2-(adamantan-1-yl)propan-2-yl]-N5-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 353902
• 分子式: C28H43N3O4
• 平均质量: 485.65872
• 单一同位素质量: 485.32535687
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCCOC)C(=O)NC(C12CC3CC(C1)CC(C2)C3)(C)C
• Canonical SMILES: COCCNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NC(C12CC3CC(C2)CC(C1)C3)(C)C
• InChI: InChI=1S/C28H43N3O4/c1-18(2)6-8-31-16-22(25(33)29-7-9-35-5)24(32)23(17-31)26(34)30-27(3,4)28-13-19-10-20(14-28)12-21(11-19)15-28/h16-21H,6-15H2,1-5H3,(H,29,33)(H,30,34)
• InChIKey: GATNECYFWFDNID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(adamantan-1-yl)propan-2-yl]-N5-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[2-(adamantan-1-yl)propan-2-yl]-N5-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-[1-(1-adamantyl)-1-methylethyl]-N'-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.927374
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3517356
• LogD (pH = 7.4): 3.3517365
• Log P: 3.3517365
• 摩尔折射率: 137.2047 cm^3
• 极化性: 53.226257 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.36
• LOG S: -6.14
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 8