(8S)-2-(2-ethoxyphenyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 203878
• 分子式: C32H33N3O6
• 平均质量: 555.62092
• 单一同位素质量: 555.23693579
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1cc(c(c(c1)OC)OC)OC)c1c([nH]3)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C32H33N3O6/c1-5-41-25-13-9-7-11-21(25)30-29-22(20-10-6-8-12-23(20)33-29)16-24-32(37)34(18-28(36)35(24)30)17-19-14-26(38-2)31(40-4)27(15-19)39-3/h6-15,24,30,33H,5,16-18H2,1-4H3/t24-,30?/m0/s1
• InChIKey: OHWRKAMWNFXGOF-YJJLJQPASA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(2-ethoxyphenyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-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-ethoxyphenyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-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: 164259788
• PubChem CID: 16400985

理论计算性质

• Acid pKa: 15.167773
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.466703
• LogD (pH = 7.4): 3.466703
• Log P: 3.466703
• 摩尔折射率: 153.5287 cm^3
• 极化性: 60.469555 Å^3
• 极化表面积: 93.33 Å^2
• 可自由旋转的化学键: 8
• 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