(1S,9R)-11-(3-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 216653
• 分子式: C30H34N2O5
• 平均质量: 502.60136
• 单一同位素质量: 502.2467722
• SMILES: n12c([C@@H]3CN(C(=O)CCc4c(=O)oc5c(c4C)ccc(c5C)OCC=C(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(=CCOc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C30H34N2O5/c1-18(2)12-13-36-26-10-8-23-19(3)24(30(35)37-29(23)20(26)4)9-11-27(33)31-15-21-14-22(17-31)25-6-5-7-28(34)32(25)16-21/h5-8,10,12,21-22H,9,11,13-17H2,1-4H3
• InChIKey: YELKSCZYGAWCGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-(3-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanoyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-(3-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanoyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164272563
• PubChem CID: 16406910

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3176224
• LogD (pH = 7.4): 3.3176308
• Log P: 3.3176308
• 摩尔折射率: 145.5282 cm^3
• 极化性: 54.481087 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6
• 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