(2Z)-2-cyano-3-(4-methoxyphenyl)-N-[(Z)-(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]prop-2-enamide

• ChemBase编号: 181264
• 分子式: C23H22N4O4
• 平均质量: 418.44518
• 单一同位素质量: 418.1641052
• SMILES: n12c([C@@H]3CN(C(=O)NC(=O)/C(=C\c4ccc(cc4)OC)/C#N)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1)/C=C(\C(=O)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)/C#N
• InChI: InChI=1S/C23H22N4O4/c1-31-19-7-5-15(6-8-19)9-17(11-24)22(29)25-23(30)26-12-16-10-18(14-26)20-3-2-4-21(28)27(20)13-16/h2-9,16,18H,10,12-14H2,1H3,(H,25,29,30)/b17-9-
• InChIKey: GSLQWEJSVRTABJ-MFOYZWKCSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-cyano-3-(4-methoxyphenyl)-N-[(Z)-(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]prop-2-enamide
• IUPAC传统名: (2Z)-2-cyano-3-(4-methoxyphenyl)-N-[(Z)-(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]prop-2-enamide

登记号

• PubChem SID: 164237174
• PubChem CID: 1755769

理论计算性质

• Acid pKa: 7.747122
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.99634725
• LogD (pH = 7.4): 0.8397278
• Log P: 0.9987708
• 摩尔折射率: 116.6698 cm^3
• 极化性: 42.97261 Å^3
• 极化表面积: 102.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds