N3-cyclohexyl-N5-[2-(3-fluorophenyl)ethyl]-N3-methyl-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 446247
• 分子式: C27H34FN3O4
• 平均质量: 483.5749632
• 单一同位素质量: 483.2533348
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCc1cc(F)ccc1)C(=O)N(C1CCCCC1)C
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C27H34FN3O4/c1-30(21-9-3-2-4-10-21)27(34)24-18-31(16-22-11-6-14-35-22)17-23(25(24)32)26(33)29-13-12-19-7-5-8-20(28)15-19/h5,7-8,15,17-18,21-22H,2-4,6,9-14,16H2,1H3,(H,29,33)
• InChIKey: LDRGCSFYHDWSGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclohexyl-N5-[2-(3-fluorophenyl)ethyl]-N3-methyl-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclohexyl-N5-[2-(3-fluorophenyl)ethyl]-N3-methyl-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: N-cyclohexyl-N'-[2-(3-fluorophenyl)ethyl]-N-methyl-4-oxo-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.734302
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2621236
• LogD (pH = 7.4): 3.2621245
• Log P: 3.2621245
• 摩尔折射率: 132.2471 cm^3
• 极化性: 50.341286 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -6.97
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 8