(1S,9R)-11-{2-[(6-chloro-4-methyl-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: 216319
• 分子式: C23H21ClN2O5
• 平均质量: 440.87624
• 单一同位素质量: 440.11389946
• SMILES: n12c([C@@H]3CN(C(=O)COc4cc5c(c(cc(=O)o5)C)cc4Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(c(c2)Cl)OCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H21ClN2O5/c1-13-5-23(29)31-19-8-20(17(24)7-16(13)19)30-12-22(28)25-9-14-6-15(11-25)18-3-2-4-21(27)26(18)10-14/h2-5,7-8,14-15H,6,9-12H2,1H3
• InChIKey: KHMHKCOWJSAGRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{2-[(6-chloro-4-methyl-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-4-methyl-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: 164272229
• PubChem CID: 16406707

理论计算性质

• Acid pKa: 16.575233
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5605453
• LogD (pH = 7.4): 1.5605453
• Log P: 1.5605453
• 摩尔折射率: 117.0337 cm^3
• 极化性: 43.85724 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