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

• ChemBase编号: 563760
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCC1CC1)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(c1cn(CC2CCCO2)cc(c1=O)C(=O)NCC1CC1)NC1CCCCCCC1
• InChI: InChI=1S/C24H35N3O4/c28-22-20(23(29)25-13-17-10-11-17)15-27(14-19-9-6-12-31-19)16-21(22)24(30)26-18-7-4-2-1-3-5-8-18/h15-19H,1-14H2,(H,25,29)(H,26,30)
• InChIKey: NQIMYCOQZRFUPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.958055
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5523262
• LogD (pH = 7.4): 2.552327
• Log P: 2.552327
• 摩尔折射率: 118.9104 cm^3
• 极化性: 45.874184 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: 1.7
• LOG S: -6.29
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7