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

• ChemBase编号: 206830
• 分子式: C31H31N3O5
• 平均质量: 525.59494
• 单一同位素质量: 525.22637111
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CC(c1ccccc1)O)c1c([nH]3)cccc1)c1cc(c(cc1)OCC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CC(c1ccccc1)O
• InChI: InChI=1S/C31H31N3O5/c1-3-39-26-14-13-20(15-27(26)38-2)30-29-22(21-11-7-8-12-23(21)32-29)16-24-31(37)33(18-28(36)34(24)30)17-25(35)19-9-5-4-6-10-19/h4-15,24-25,30,32,35H,3,16-18H2,1-2H3/t24-,25?,30?/m0/s1
• InChIKey: TVWGKFXOPKOATQ-JTYFBONFSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(4-ethoxy-3-methoxyphenyl)-6-(2-hydroxy-2-phenylethyl)-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-(4-ethoxy-3-methoxyphenyl)-6-(2-hydroxy-2-phenylethyl)-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: 164262740
• PubChem CID: 16401702

理论计算性质

• Acid pKa: 14.056734
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1517105
• LogD (pH = 7.4): 3.1517103
• Log P: 3.1517105
• 摩尔折射率: 146.5648 cm^3
• 极化性: 57.892303 Å^3
• 极化表面积: 95.1 Å^2
• 可自由旋转的化学键: 7
• 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