1-cyclopentyl-N5-(2-methylpropyl)-4-oxo-N3,N3-bis(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 377926
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC(C)C)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cn(cc(c1=O)C(=O)NCC(C)C)C1CCCC1)CC=C
• InChI: InChI=1S/C22H31N3O3/c1-5-11-24(12-6-2)22(28)19-15-25(17-9-7-8-10-17)14-18(20(19)26)21(27)23-13-16(3)4/h5-6,14-17H,1-2,7-13H2,3-4H3,(H,23,27)
• InChIKey: HGYXKAWVROTXFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N5-(2-methylpropyl)-4-oxo-N3,N3-bis(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclopentyl-N5-(2-methylpropyl)-4-oxo-N3,N3-bis(prop-2-en-1-yl)pyridine-3,5-dicarboxamide
• 别名: N,N-diallyl-1-cyclopentyl-N'-isobutyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.543567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9499323
• LogD (pH = 7.4): 2.9499333
• Log P: 2.9499335
• 摩尔折射率: 111.877 cm^3
• 极化性: 42.45185 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -5.22
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 8