1-cyclohexyl-N3-(cyclohexylmethyl)-N5-cyclopropyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 686173
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCC1CCCCC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CC1)C1CCCCC1)NCC1CCCCC1
• InChI: InChI=1S/C23H33N3O3/c27-21-19(22(28)24-13-16-7-3-1-4-8-16)14-26(18-9-5-2-6-10-18)15-20(21)23(29)25-17-11-12-17/h14-18H,1-13H2,(H,24,28)(H,25,29)
• InChIKey: BGNNNHBTGKFCKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N3-(cyclohexylmethyl)-N5-cyclopropyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclohexyl-N3-(cyclohexylmethyl)-N5-cyclopropyl-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-cyclohexyl-N-(cyclohexylmethyl)-N'-cyclopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.983744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0438704
• LogD (pH = 7.4): 3.043871
• Log P: 3.043871
• 摩尔折射率: 112.4679 cm^3
• 极化性: 43.32698 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -7.09
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6