N3-cyclooctyl-N5-cyclopentyl-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 744873
• 分子式: C25H37N3O4
• 平均质量: 443.57898
• 单一同位素质量: 443.27840668
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CC1OCCC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCC1)NC1CCCCCCC1
• InChI: InChI=1S/C25H37N3O4/c29-23-21(24(30)26-18-9-4-2-1-3-5-10-18)16-28(15-20-13-8-14-32-20)17-22(23)25(31)27-19-11-6-7-12-19/h16-20H,1-15H2,(H,26,30)(H,27,31)
• InChIKey: OBTAXRWYVXNKFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclooctyl-N5-cyclopentyl-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclooctyl-N5-cyclopentyl-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: N-cyclooctyl-N'-cyclopentyl-4-oxo-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.93033
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1264505
• LogD (pH = 7.4): 3.1264515
• Log P: 3.1264515
• 摩尔折射率: 123.3816 cm^3
• 极化性: 47.7113 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -6.54
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6