N5-(cyclohexylmethyl)-1-cyclopropyl-N3-(2-hydroxy-2-phenylethyl)-N3-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 616752
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC1CCCCC1)C(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: OC(c1ccccc1)CN(C(=O)c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C1CC1)C
• InChI: InChI=1S/C26H33N3O4/c1-28(17-23(30)19-10-6-3-7-11-19)26(33)22-16-29(20-12-13-20)15-21(24(22)31)25(32)27-14-18-8-4-2-5-9-18/h3,6-7,10-11,15-16,18,20,23,30H,2,4-5,8-9,12-14,17H2,1H3,(H,27,32)
• InChIKey: STULPYJMJGENIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-(cyclohexylmethyl)-1-cyclopropyl-N3-(2-hydroxy-2-phenylethyl)-N3-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-(cyclohexylmethyl)-1-cyclopropyl-N3-(2-hydroxy-2-phenylethyl)-N3-methyl-4-oxopyridine-3,5-dicarboxamide
• 别名: N'-(cyclohexylmethyl)-1-cyclopropyl-N-(2-hydroxy-2-phenylethyl)-N-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.06145
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5624142
• LogD (pH = 7.4): 2.5624146
• Log P: 2.5624146
• 摩尔折射率: 126.9255 cm^3
• 极化性: 48.738922 Å^3
• 极化表面积: 89.95 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: 2
• Log P: 1.3
• LOG S: -6.39
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 8