2-ethyl-1-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 339370
• 分子式: C27H32N2O3
• 平均质量: 432.55458
• 单一同位素质量: 432.24129289
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccc(cc1)OC)CC)C(=O)NCC1C2C3(CC3)C(C=C2)C1
• Canonical SMILES: CCc1c(C(=O)NCC2CC3C4(C2C=C3)CC4)c(=O)cc(n1Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C27H32N2O3/c1-4-23-25(26(31)28-15-19-14-20-7-10-22(19)27(20)11-12-27)24(30)13-17(2)29(23)16-18-5-8-21(32-3)9-6-18/h5-10,13,19-20,22H,4,11-12,14-16H2,1-3H3,(H,28,31)
• InChIKey: WHGSGIHROAZTTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-ethyl-1-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}pyridine-3-carboxamide
• 别名: 2-ethyl-1-(4-methoxybenzyl)-6-methyl-4-oxo-N-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.266055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6956906
• LogD (pH = 7.4): 3.6956913
• Log P: 3.6956913
• 摩尔折射率: 129.7194 cm^3
• 极化性: 48.452713 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -6.11
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5