1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-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: 404858
• 分子式: C27H31ClN2O3
• 平均质量: 466.99964
• 单一同位素质量: 466.20232054
• SMILES: c1(c(n(c(cc1=O)C)CCc1cc(Cl)ccc1)COC)C(=O)NCC1C2C3(CC3)C(C=C2)C1
• Canonical SMILES: COCc1c(C(=O)NCC2CC3C4(C2C=C3)CC4)c(=O)cc(n1CCc1cccc(c1)Cl)C
• InChI: InChI=1S/C27H31ClN2O3/c1-17-12-24(31)25(23(16-33-2)30(17)11-8-18-4-3-5-21(28)13-18)26(32)29-15-19-14-20-6-7-22(19)27(20)9-10-27/h3-7,12-13,19-20,22H,8-11,14-16H2,1-2H3,(H,29,32)
• InChIKey: DDWAVCGJSPBAFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-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: 1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-4-oxo-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}pyridine-3-carboxamide
• 别名: 1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-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: 14.773177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8197622
• LogD (pH = 7.4): 3.8197627
• Log P: 3.8197627
• 摩尔折射率: 134.5869 cm^3
• 极化性: 50.259666 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -7.82
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 7