(1S,9S)-11-[(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 220583
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: n12c([C@@H]3CN(Cc4c5c(oc(=O)c4)c(c(cc5)O)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=c1cc(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)c2c(o1)c(C)c(cc2)O
• InChI: InChI=1S/C22H22N2O4/c1-13-19(25)6-5-17-15(8-21(27)28-22(13)17)11-23-9-14-7-16(12-23)18-3-2-4-20(26)24(18)10-14/h2-6,8,14,16,25H,7,9-12H2,1H3
• InChIKey: WAODNQLSDGFDDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-[(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164276493
• PubChem CID: 42648621

理论计算性质

• Acid pKa: 7.8148203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9659536
• LogD (pH = 7.4): 0.729637
• Log P: 1.0084326
• 摩尔折射率: 108.5891 cm^3
• 极化性: 40.238483 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 2
• 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