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

• ChemBase编号: 605965
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: N1(C(=O)C2(C(C1=O)[C@H]1C=C[C@@H]2C1)C)Cc1nc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C1N(Cc2[nH]nc(n2)c2ccccc2)C(=O)C2(C1[C@H]1C=C[C@@H]2C1)C
• InChI: InChI=1S/C19H18N4O2/c1-19-13-8-7-12(9-13)15(19)17(24)23(18(19)25)10-14-20-16(22-21-14)11-5-3-2-4-6-11/h2-8,12-13,15H,9-10H2,1H3,(H,20,21,22)/t12-,13+,15?,19?/m0/s1
• InChIKey: NEGNNEWQLRALFC-FQAXOGHHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,7R)-2-methyl-4-[(3-phenyl-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-phenyl-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-phenyl-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: 8.011566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6236048
• LogD (pH = 7.4): 2.532862
• Log P: 2.6249104
• 摩尔折射率: 104.2507 cm^3
• 极化性: 35.63888 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.23
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3