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

• ChemBase编号: 216584
• 分子式: C34H32N2O5
• 平均质量: 548.62828
• 单一同位素质量: 548.23112213
• SMILES: n12c([C@@H]3CN(C(=O)CCc4c(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)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C
• InChI: InChI=1S/C34H32N2O5/c1-19-25(12-13-29(37)35-16-22-14-24(18-35)28-10-7-11-30(38)36(28)17-22)34(39)41-32-20(2)33-27(15-26(19)32)31(21(3)40-33)23-8-5-4-6-9-23/h4-11,15,22,24H,12-14,16-18H2,1-3H3
• InChIKey: CRAQGCAKMOITIW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272494
• PubChem CID: 16406867

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1199574
• LogD (pH = 7.4): 4.119966
• Log P: 4.119966
• 摩尔折射率: 159.0738 cm^3
• 极化性: 61.937378 Å^3
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 4
• 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