2-hydroxy-17,18-dimethoxy-14-methylidene-11-(2-methylpropyl)-10,13-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-3,5,7,15,17,19-hexaene-9,12-dione

• ChemBase编号: 215201
• 分子式: C26H28N2O5
• 平均质量: 448.51092
• 单一同位素质量: 448.19982201
• SMILES: N12C(C3N(C(=O)C2CC(C)C)C(=C)c2c(C3)cc(c(c2)OC)OC)(c2c(C1=O)cccc2)O
• Canonical SMILES: COc1cc2c(cc1OC)CC1N(C2=C)C(=O)C(N2C1(O)c1ccccc1C2=O)CC(C)C
• InChI: InChI=1S/C26H28N2O5/c1-14(2)10-20-25(30)27-15(3)18-13-22(33-5)21(32-4)11-16(18)12-23(27)26(31)19-9-7-6-8-17(19)24(29)28(20)26/h6-9,11,13-14,20,23,31H,3,10,12H2,1-2,4-5H3
• InChIKey: PQCTWZMOJGEPFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-17,18-dimethoxy-14-methylidene-11-(2-methylpropyl)-10,13-diazapentacyclo[11.8.0.0^2,^1^0.0^3,^8.0^1^5,^2^0]henicosa-3,5,7,15,17,19-hexaene-9,12-dione
• IUPAC传统名: 2-hydroxy-17,18-dimethoxy-14-methylidene-11-(2-methylpropyl)-10,13-diazapentacyclo[11.8.0.0^2,^1^0.0^3,^8.0^1^5,^2^0]henicosa-3,5,7,15,17,19-hexaene-9,12-dione

登记号

• PubChem SID: 164271111
• PubChem CID: 16405823

理论计算性质

• Acid pKa: 11.646157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3912826
• LogD (pH = 7.4): 3.3912582
• Log P: 3.3912828
• 摩尔折射率: 123.8021 cm^3
• 极化性: 47.518646 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4
• 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