(1R,2S,4R)-N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 313645
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: c12c(c3ncc(cc3)C)cccc2CC(O1)CNC(=O)[C@@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: O=C([C@H]1C[C@H]2C[C@@H]1C=C2)NCC1Cc2c(O1)c(ccc2)c1ccc(cn1)C
• InChI: InChI=1S/C23H24N2O2/c1-14-5-8-21(24-12-14)19-4-2-3-17-11-18(27-22(17)19)13-25-23(26)20-10-15-6-7-16(20)9-15/h2-8,12,15-16,18,20H,9-11,13H2,1H3,(H,25,26)/t15-,16+,18?,20+/m1/s1
• InChIKey: QQYCYGLSIHDDDU-SWSCNREJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,4R)-N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2S,4R)-N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2S*,4R*)-N-{[7-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.412237
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6677399
• LogD (pH = 7.4): 3.6830428
• Log P: 3.6832418
• 摩尔折射率: 105.5559 cm^3
• 极化性: 41.883636 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.68
• LOG S: -5.83
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4