N3-(adamantan-1-ylmethyl)-1-cyclopentyl-N5,N5-diethyl-N3-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 848711
• 分子式: C28H41N3O3
• 平均质量: 467.64344
• 单一同位素质量: 467.31479219
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)N(CC)CC)C(=O)N(CC12CC3CC(C2)CC(C1)C3)C
• Canonical SMILES: CCN(C(=O)c1cn(cc(c1=O)C(=O)N(CC12CC3CC(C2)CC(C1)C3)C)C1CCCC1)CC
• InChI: InChI=1S/C28H41N3O3/c1-4-30(5-2)27(34)24-17-31(22-8-6-7-9-22)16-23(25(24)32)26(33)29(3)18-28-13-19-10-20(14-28)12-21(11-19)15-28/h16-17,19-22H,4-15,18H2,1-3H3
• InChIKey: OZWJBHCHMIERQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6063108
• LogD (pH = 7.4): 3.6063123
• Log P: 3.6063123
• 摩尔折射率: 134.3858 cm^3
• 极化性: 51.799244 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -4.9
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 5