(1S,9S)-11-({2-methoxy-5-[(E)-N-(1H-1,2,4-triazol-1-yl)carboximidoyl]phenyl}methyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 181322
• 分子式: C22H24N6O2
• 平均质量: 404.46496
• 单一同位素质量: 404.19607404
• SMILES: n12c([C@@H]3CN(Cc4c(ccc(c4)/C=N/n4ncnc4)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)/C=N/n1ncnc1
• InChI: InChI=1S/C22H24N6O2/c1-30-21-6-5-16(9-24-28-15-23-14-25-28)7-19(21)13-26-10-17-8-18(12-26)20-3-2-4-22(29)27(20)11-17/h2-7,9,14-15,17-18H,8,10-13H2,1H3/b24-9+
• InChIKey: FCNNSAUPYIKLLZ-PGGKNCGUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-({2-methoxy-5-[(E)-N-(1H-1,2,4-triazol-1-yl)carboximidoyl]phenyl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-({2-methoxy-5-[(E)-N-(1,2,4-triazol-1-yl)carboximidoyl]phenyl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164237232
• PubChem CID: 16395175

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.123982
• LogD (pH = 7.4): -0.37408414
• Log P: 0.75778586
• 摩尔折射率: 129.5787 cm^3
• 极化性: 43.08277 Å^3
• 极化表面积: 75.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds