(1S,9R)-11-{2-[(3-benzyl-4,8-dimethyl-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: 216717
• 分子式: C31H30N2O5
• 平均质量: 510.5803
• 单一同位素质量: 510.21547207
• SMILES: n12c([C@@H]3CN(C(=O)COc4c(c5oc(=O)c(c(c5cc4)C)Cc4ccccc4)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C31H30N2O5/c1-19-24-11-12-27(20(2)30(24)38-31(36)25(19)14-21-7-4-3-5-8-21)37-18-29(35)32-15-22-13-23(17-32)26-9-6-10-28(34)33(26)16-22/h3-12,22-23H,13-18H2,1-2H3
• InChIKey: CEERRAFFRSSLLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{2-[(3-benzyl-4,8-dimethyl-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-[(3-benzyl-4,8-dimethyl-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: 164272627
• PubChem CID: 16406947

理论计算性质

• Acid pKa: 16.57722
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.443845
• LogD (pH = 7.4): 3.4438453
• Log P: 3.4438453
• 摩尔折射率: 146.3232 cm^3
• 极化性: 55.106255 Å^3
• 极化表面积: 76.15 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