N3-(adamantan-1-ylmethyl)-N5-[1-(furan-2-yl)ethyl]-N3-methyl-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 465173
• 分子式: C28H37N3O4
• 平均质量: 479.61108
• 单一同位素质量: 479.27840668
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(c1occc1)C)C(=O)N(CC12CC3CC(C2)CC(C1)C3)C
• Canonical SMILES: CN(C(=O)c1cn(cc(c1=O)C(=O)NC(c1ccco1)C)C(C)C)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C28H37N3O4/c1-17(2)31-14-22(26(33)29-18(3)24-6-5-7-35-24)25(32)23(15-31)27(34)30(4)16-28-11-19-8-20(12-28)10-21(9-19)13-28/h5-7,14-15,17-21H,8-13,16H2,1-4H3,(H,29,33)
• InChIKey: ARXILXCAGMNJHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(adamantan-1-ylmethyl)-N5-[1-(furan-2-yl)ethyl]-N3-methyl-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(adamantan-1-ylmethyl)-N5-[1-(furan-2-yl)ethyl]-1-isopropyl-N3-methyl-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(1-adamantylmethyl)-N'-[1-(2-furyl)ethyl]-1-isopropyl-N-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 12.781895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.288995
• LogD (pH = 7.4): 3.2889946
• Log P: 3.2889962
• 摩尔折射率: 134.1684 cm^3
• 极化性: 51.628365 Å^3
• 极化表面积: 82.86 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: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -6.46
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 6