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

• ChemBase编号: 416427
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: c12OC(Cc2cccc1c1ccncc1)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)c1ccncc1
• InChI: InChI=1S/C22H22N2O2/c25-22(20-11-14-4-5-16(20)10-14)24-13-18-12-17-2-1-3-19(21(17)26-18)15-6-8-23-9-7-15/h1-9,14,16,18,20H,10-13H2,(H,24,25)/t14-,16+,18?,20+/m1/s1
• InChIKey: GRKSGPDAPISXDB-IUGZOJQTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,4R)-N-{[7-(pyridin-4-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-(pyridin-4-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-(4-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: 15.452851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7315433
• LogD (pH = 7.4): 2.7832587
• Log P: 2.78397
• 摩尔折射率: 100.8867 cm^3
• 极化性: 40.11408 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: -5.45
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4