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

• ChemBase编号: 220714
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: n12c([C@@H]3CN(Cc4c5c(oc(=O)c4)c(c(cc5)C)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)C
• InChI: InChI=1S/C23H24N2O3/c1-14-6-7-19-17(9-22(27)28-23(19)15(14)2)12-24-10-16-8-18(13-24)20-4-3-5-21(26)25(20)11-16/h3-7,9,16,18H,8,10-13H2,1-2H3
• InChIKey: BCDYEECJAUMWDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-[(7,8-dimethyl-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-[(7,8-dimethyl-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: 164276624
• PubChem CID: 42648650

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.28870767
• LogD (pH = 7.4): 1.4815571
• Log P: 2.4505973
• 摩尔折射率: 111.6494 cm^3
• 极化性: 41.390705 Å^3
• 极化表面积: 49.85 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