(1S,9R)-11-{2-[(6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 216413
• 分子式: C24H23ClN2O5
• 平均质量: 454.90282
• 单一同位素质量: 454.12954953
• SMILES: n12c([C@@H]3CN(C(=O)COc4cc5c(c(c(c(=O)o5)C)C)cc4Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COc1cc2oc(=O)c(c(c2cc1Cl)C)C
• InChI: InChI=1S/C24H23ClN2O5/c1-13-14(2)24(30)32-20-8-21(18(25)7-17(13)20)31-12-23(29)26-9-15-6-16(11-26)19-4-3-5-22(28)27(19)10-15/h3-5,7-8,15-16H,6,9-12H2,1-2H3
• InChIKey: PMQXLCHLRAWBHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{2-[(6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-{2-[(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164272323
• PubChem CID: 16406760

理论计算性质

• Acid pKa: 16.575233
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9560958
• LogD (pH = 7.4): 1.9560958
• Log P: 1.9560958
• 摩尔折射率: 121.3908 cm^3
• 极化性: 45.689194 Å^3
• 极化表面积: 76.15 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