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

• ChemBase编号: 335406
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: N1(C(=O)C2(C(C1=O)[C@H]1C=C[C@@H]2C1)C)Cc1nc(n[nH]1)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2[nH]nc(n2)Cc2ccccc2)C(=O)C2(C1[C@H]1C=C[C@@H]2C1)C
• InChI: InChI=1S/C20H20N4O2/c1-20-14-8-7-13(10-14)17(20)18(25)24(19(20)26)11-16-21-15(22-23-16)9-12-5-3-2-4-6-12/h2-8,13-14,17H,9-11H2,1H3,(H,21,22,23)/t13-,14+,17?,20?/m0/s1
• InChIKey: CURXZUSZHPXGNP-NGLAXROVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.957251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5875056
• LogD (pH = 7.4): 2.5761526
• Log P: 2.5876882
• 摩尔折射率: 98.1859 cm^3
• 极化性: 36.72676 Å^3
• 极化表面积: 78.95 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: 1.61
• LOG S: -3.11
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4