N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 474742
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: c1(c(n(c(cc1=O)C)CCCc1ccccc1)COC)C(=O)NC[C@@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: COCc1c(C(=O)NC[C@H]2C[C@H]3C[C@@H]2C=C3)c(=O)cc(n1CCCc1ccccc1)C
• InChI: InChI=1S/C26H32N2O3/c1-18-13-24(29)25(26(30)27-16-22-15-20-10-11-21(22)14-20)23(17-31-2)28(18)12-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-11,13,20-22H,6,9,12,14-17H2,1-2H3,(H,27,30)/t20-,21+,22-/m1/s1
• InChIKey: WCIZGRUNFUHXRR-BHIFYINESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)pyridine-3-carboxamide
• 别名: N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.411683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5369458
• LogD (pH = 7.4): 3.5369463
• Log P: 3.5369463
• 摩尔折射率: 127.1616 cm^3
• 极化性: 47.283665 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -6.37
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 8