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

• ChemBase编号: 319622
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: [C@H]1(C(=O)NCC2Oc3c(cc(cc3)c3cnccc3)C2)[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)NCC1Cc2c(O1)ccc(c2)c1cccnc1
• InChI: InChI=1S/C22H22N2O2/c25-22(20-9-14-3-4-16(20)8-14)24-13-19-11-18-10-15(5-6-21(18)26-19)17-2-1-7-23-12-17/h1-7,10,12,14,16,19-20H,8-9,11,13H2,(H,24,25)/t14-,16+,19?,20-/m1/s1
• InChIKey: ORLZGLQPIUJPPK-GQIMNJFNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-{[5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-{[5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-{[5-(3-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: 15.381367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7220137
• LogD (pH = 7.4): 2.7831175
• Log P: 2.78397
• 摩尔折射率: 100.8867 cm^3
• 极化性: 40.11028 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: 2.97
• LOG S: -5.36
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4