(1S,9R)-11-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 216416
• 分子式: C33H30N2O5
• 平均质量: 534.6017
• 单一同位素质量: 534.21547207
• SMILES: n12c([C@@H]3CN(C(=O)Cc4c(c5c(oc4=O)c(c4c(c(c(o4)C)c4ccccc4)c5)C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C
• InChI: InChI=1S/C33H30N2O5/c1-18-24-13-26-30(22-8-5-4-6-9-22)20(3)39-32(26)19(2)31(24)40-33(38)25(18)14-29(37)34-15-21-12-23(17-34)27-10-7-11-28(36)35(27)16-21/h4-11,13,21,23H,12,14-17H2,1-3H3
• InChIKey: PUBAKARHYPBAPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-(2-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164272326
• PubChem CID: 16406761

理论计算性质

• Acid pKa: 14.728573
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.675397
• LogD (pH = 7.4): 3.6753974
• Log P: 3.6753974
• 摩尔折射率: 154.4728 cm^3
• 极化性: 60.093052 Å^3
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 3
• 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