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

• ChemBase编号: 443512
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c12c(c3nccnc3)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)c1cnccn1
• InChI: InChI=1S/C21H21N3O2/c25-21(18-9-13-4-5-14(18)8-13)24-11-16-10-15-2-1-3-17(20(15)26-16)19-12-22-6-7-23-19/h1-7,12-14,16,18H,8-11H2,(H,24,25)/t13-,14+,16?,18+/m1/s1
• InChIKey: WQPHWFOAFSZYFB-YIPGEBKJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,4R)-N-{[7-(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,2S,4R)-N-{[7-(pyrazin-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-(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: 15.251693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9521446
• LogD (pH = 7.4): 1.9521478
• Log P: 1.952148
• 摩尔折射率: 98.3578 cm^3
• 极化性: 39.209152 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: 2.25
• LOG S: -4.61
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4