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

• ChemBase编号: 778877
• 分子式: C25H39N3O5
• 平均质量: 461.59426
• 单一同位素质量: 461.28897136
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCC(CO)(C)C)C(=O)NC1CCCCCCC1
• Canonical SMILES: OCC(CNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)(C)C
• InChI: InChI=1S/C25H39N3O5/c1-25(2,17-29)16-26-23(31)20-14-28(13-19-11-8-12-33-19)15-21(22(20)30)24(32)27-18-9-6-4-3-5-7-10-18/h14-15,18-19,29H,3-13,16-17H2,1-2H3,(H,26,31)(H,27,32)
• InChIKey: WUTICKJWQGIBDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.719271
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.1132815
• LogD (pH = 7.4): 2.1132824
• Log P: 2.1132824
• 摩尔折射率: 126.8854 cm^3
• 极化性: 49.074654 Å^3
• 极化表面积: 107.97 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: 5
• 质子供体: 3
• Log P: 1.28
• LOG S: -6.16
• 极化表面积: 109.66 Å^2
• 可自由旋转的化学键: 8