N3-(adamantan-1-ylmethyl)-N3,N5-dimethyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 530322
• 分子式: C29H37N3O3
• 平均质量: 475.62238
• 单一同位素质量: 475.28349206
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)N(CC12CC3CC(C2)CC(C1)C3)C
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)N(CC12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C29H37N3O3/c1-30-27(34)24-17-32(10-6-9-20-7-4-3-5-8-20)18-25(26(24)33)28(35)31(2)19-29-14-21-11-22(15-29)13-23(12-21)16-29/h3-5,7-8,17-18,21-23H,6,9-16,19H2,1-2H3,(H,30,34)
• InChIKey: FQGADLBABFZTSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(adamantan-1-ylmethyl)-N3,N5-dimethyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(adamantan-1-ylmethyl)-N3,N5-dimethyl-4-oxo-1-(3-phenylpropyl)pyridine-3,5-dicarboxamide
• 别名: N-(1-adamantylmethyl)-N,N'-dimethyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.337574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7720203
• LogD (pH = 7.4): 3.7720213
• Log P: 3.7720213
• 摩尔折射率: 137.5473 cm^3
• 极化性: 52.836212 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -6.85
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 8