(1S,7R)-2-methyl-4-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

• ChemBase编号: 344292
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: N1(C(=O)C2(C(C1=O)[C@H]1C=C[C@@H]2C1)C)Cc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: O=C1N(Cc2[nH]nc(n2)CCc2ccccc2)C(=O)C2(C1[C@H]1C=C[C@@H]2C1)C
• InChI: InChI=1S/C21H22N4O2/c1-21-15-9-8-14(11-15)18(21)19(26)25(20(21)27)12-17-22-16(23-24-17)10-7-13-5-3-2-4-6-13/h2-6,8-9,14-15,18H,7,10-12H2,1H3,(H,22,23,24)/t14-,15+,18?,21?/m0/s1
• InChIKey: VWQBVQZCITXFRO-QADZXINXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,7R)-2-methyl-4-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-4-azatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• IUPAC传统名: (1S,7R)-2-methyl-4-{[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]methyl}-4-azatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• 别名: (4S*,7R*)-3a-methyl-2-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3-dione

理论计算性质

JChem

• Acid pKa: 8.307284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0072234
• LogD (pH = 7.4): 2.9587476
• Log P: 3.0079274
• 摩尔折射率: 102.7869 cm^3
• 极化性: 38.492134 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.54
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5