(1S,9R)-11-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}propanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 216605
• 分子式: C31H30N2O6
• 平均质量: 526.5797
• 单一同位素质量: 526.21038669
• SMILES: n12c([C@@H]3CN(C(=O)C(Oc4c(c5c(c(cc(=O)o5)c5ccc(cc5)OC)cc4)C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C31H30N2O6/c1-18-27(12-11-24-25(14-29(35)39-30(18)24)21-7-9-23(37-3)10-8-21)38-19(2)31(36)32-15-20-13-22(17-32)26-5-4-6-28(34)33(26)16-20/h4-12,14,19-20,22H,13,15-17H2,1-3H3
• InChIKey: ZDYHKOFGYRLNSW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272515
• PubChem CID: 16406879

理论计算性质

• Acid pKa: 17.282974
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.014819
• LogD (pH = 7.4): 3.014819
• Log P: 3.014819
• 摩尔折射率: 157.4979 cm^3
• 极化性: 55.783443 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds