1-cyclohexyl-N3-methyl-4-oxo-N5-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 422517
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NCC1C2C3(CC3)C(C=C2)C1
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NCC1CC2C3(C1C=C2)CC3)C1CCCCC1
• InChI: InChI=1S/C24H31N3O3/c1-25-22(29)18-13-27(17-5-3-2-4-6-17)14-19(21(18)28)23(30)26-12-15-11-16-7-8-20(15)24(16)9-10-24/h7-8,13-17,20H,2-6,9-12H2,1H3,(H,25,29)(H,26,30)
• InChIKey: JAFNBWXXROJHLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N3-methyl-4-oxo-N5-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclohexyl-N3-methyl-4-oxo-N5-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}pyridine-3,5-dicarboxamide
• 别名: 1-cyclohexyl-N-methyl-4-oxo-N'-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.065336
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0054684
• LogD (pH = 7.4): 2.0054688
• Log P: 2.0054688
• 摩尔折射率: 116.2888 cm^3
• 极化性: 44.1979 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -7.0
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5