(1S,9R)-11-(2-{2,3,5-trimethyl-7-oxo-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: 216567
• 分子式: C27H26N2O5
• 平均质量: 458.50574
• 单一同位素质量: 458.18417194
• SMILES: n12c([C@@H]3CN(C(=O)Cc4c(c5c(oc4=O)cc4c(c(c(o4)C)C)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(c1C)C
• InChI: InChI=1S/C27H26N2O5/c1-14-16(3)33-23-10-24-20(8-19(14)23)15(2)21(27(32)34-24)9-26(31)28-11-17-7-18(13-28)22-5-4-6-25(30)29(22)12-17/h4-6,8,10,17-18H,7,9,11-13H2,1-3H3
• InChIKey: HEJIFLLJXSJXHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-(2-{2,3,5-trimethyl-7-oxo-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-{2,3,5-trimethyl-7-oxofuro[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: 164272477
• PubChem CID: 16406856

理论计算性质

• Acid pKa: 14.730225
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0281715
• LogD (pH = 7.4): 2.028172
• Log P: 2.028172
• 摩尔折射率: 129.3366 cm^3
• 极化性: 49.132614 Å^3
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds