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

• ChemBase编号: 715988
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC(C)C)C(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: OC(c1ccccc1)CN(C(=O)c1cn(cc(c1=O)C(=O)NCC(C)C)C1CCCC1)C
• InChI: InChI=1S/C25H33N3O4/c1-17(2)13-26-24(31)20-14-28(19-11-7-8-12-19)15-21(23(20)30)25(32)27(3)16-22(29)18-9-5-4-6-10-18/h4-6,9-10,14-15,17,19,22,29H,7-8,11-13,16H2,1-3H3,(H,26,31)
• InChIKey: MCWPOYMSGGPMTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.064061
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5815713
• LogD (pH = 7.4): 2.5815718
• Log P: 2.581572
• 摩尔折射率: 124.1267 cm^3
• 极化性: 47.6245 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: 1.22
• LOG S: -6.31
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 7