(1S,9R)-11-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 216906
• 分子式: C24H26N2O6
• 平均质量: 438.47304
• 单一同位素质量: 438.17908656
• SMILES: n12c([C@@H]3CN(C(=O)COc4cc5c(C(=O)CC(O5)(C)C)c(c4)O)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C24H26N2O6/c1-24(2)9-19(28)23-18(27)7-16(8-20(23)32-24)31-13-22(30)25-10-14-6-15(12-25)17-4-3-5-21(29)26(17)11-14/h3-5,7-8,14-15,27H,6,9-13H2,1-2H3
• InChIKey: HAESEPFMXRAYQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-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-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164272816
• PubChem CID: 16407073

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 9.876396
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2288785
• LogD (pH = 7.4): 1.2274606
• Log P: 1.2288966
• 摩尔折射率: 118.5005 cm^3
• 极化性: 44.56802 Å^3
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds