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

• ChemBase编号: 399819
• 分子式: C21H20ClN3O2
• 平均质量: 381.8554
• 单一同位素质量: 381.12440458
• SMILES: c12c(cc(cc2Cl)c2nccnc2)CC(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(Cl)cc(c2)c1cnccn1
• InChI: InChI=1S/C21H20ClN3O2/c22-18-9-14(19-11-23-3-4-24-19)7-15-8-16(27-20(15)18)10-25-21(26)17-6-12-1-2-13(17)5-12/h1-4,7,9,11-13,16-17H,5-6,8,10H2,(H,25,26)/t12-,13+,16?,17-/m1/s1
• InChIKey: YBDWKOAHLXZVDP-UKGMILFYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-{[7-chloro-5-(pyrazin-2-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-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-{[7-chloro-5-(2-pyrazinyl)-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: 14.486625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5561864
• LogD (pH = 7.4): 2.5561924
• Log P: 2.5561926
• 摩尔折射率: 103.1626 cm^3
• 极化性: 41.080456 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -5.69
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4