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

• ChemBase编号: 791860
• 分子式: C22H30F3N3O4
• 平均质量: 457.4865096
• 单一同位素质量: 457.21884112
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCC(F)(F)F)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(c1cn(CC2CCCO2)cc(c1=O)C(=O)NCC(F)(F)F)NC1CCCCCCC1
• InChI: InChI=1S/C22H30F3N3O4/c23-22(24,25)14-26-20(30)17-12-28(11-16-9-6-10-32-16)13-18(19(17)29)21(31)27-15-7-4-2-1-3-5-8-15/h12-13,15-16H,1-11,14H2,(H,26,30)(H,27,31)
• InChIKey: VTGGKSKJGZCVCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.871458
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7268288
• LogD (pH = 7.4): 2.7255487
• Log P: 2.7268457
• 摩尔折射率: 112.4185 cm^3
• 极化性: 42.278732 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: 2.01
• LOG S: -6.55
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6