(1S,9R)-11-(2-{2,5-dimethyl-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: 216894
• 分子式: C32H28N2O5
• 平均质量: 520.57512
• 单一同位素质量: 520.19982201
• SMILES: n12c([C@@H]3CN(C(=O)Cc4c(c5c(oc4=O)cc4c(c(c(o4)C)c4ccccc4)c5)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(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C32H28N2O5/c1-18-23-12-25-28(38-19(2)31(25)21-7-4-3-5-8-21)14-27(23)39-32(37)24(18)13-30(36)33-15-20-11-22(17-33)26-9-6-10-29(35)34(26)16-20/h3-10,12,14,20,22H,11,13,15-17H2,1-2H3
• InChIKey: FZNNPPZKQKNLDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-(2-{2,5-dimethyl-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-dimethyl-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: 164272804
• PubChem CID: 16407066

理论计算性质

• Acid pKa: 14.730096
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1619756
• LogD (pH = 7.4): 3.161976
• Log P: 3.161976
• 摩尔折射率: 149.4316 cm^3
• 极化性: 58.326927 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