(8S)-2-(2,4-dimethoxyphenyl)-6-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 198833
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CC(C)C)c1c([nH]3)cccc1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CC(C)C
• InChI: InChI=1S/C26H29N3O4/c1-15(2)13-28-14-23(30)29-21(26(28)31)12-19-17-7-5-6-8-20(17)27-24(19)25(29)18-10-9-16(32-3)11-22(18)33-4/h5-11,15,21,25,27H,12-14H2,1-4H3/t21-,25?/m0/s1
• InChIKey: CNTURQDTTYMYSJ-BWDMCYIDSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(2,4-dimethoxyphenyl)-6-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: (8S)-2-(2,4-dimethoxyphenyl)-6-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164254743
• PubChem CID: 16399266

理论计算性质

• Acid pKa: 15.167786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9450674
• LogD (pH = 7.4): 2.9450674
• Log P: 2.9450674
• 摩尔折射率: 124.9853 cm^3
• 极化性: 49.52269 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 5
• 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