N3-cyclooctyl-N5-[(3-fluorophenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 517557
• 分子式: C27H34FN3O4
• 平均质量: 483.5749632
• 单一同位素质量: 483.2533348
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCc1cc(F)ccc1)C(=O)NC1CCCCCCC1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C27H34FN3O4/c28-20-9-6-8-19(14-20)15-29-26(33)23-17-31(16-22-12-7-13-35-22)18-24(25(23)32)27(34)30-21-10-4-2-1-3-5-11-21/h6,8-9,14,17-18,21-22H,1-5,7,10-13,15-16H2,(H,29,33)(H,30,34)
• InChIKey: BJDIRPMSFIUZIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.304922
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6389241
• LogD (pH = 7.4): 3.6389246
• Log P: 3.6389246
• 摩尔折射率: 131.7974 cm^3
• 极化性: 50.339306 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.83
• LOG S: -7.36
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7