(2S)-9-(2-methoxyphenyl)-2-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 212839
• 分子式: C32H33N3O6
• 平均质量: 555.62092
• 单一同位素质量: 555.23693579
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1cc(c(c(c1)OC)OC)OC)c1c(OC)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccccc1OC)cccc3
• InChI: InChI=1S/C32H33N3O6/c1-32-30-28(21-11-6-8-12-23(21)33-30)22(20-10-7-9-13-24(20)38-2)17-35(32)27(36)18-34(31(32)37)16-19-14-25(39-3)29(41-5)26(15-19)40-4/h6-15,22,33H,16-18H2,1-5H3/t22?,32-/m0/s1
• InChIKey: KCFPGFLCBXYVAH-LKYSYNKGSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-(2-methoxyphenyl)-2-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC传统名: (2S)-9-(2-methoxyphenyl)-2-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

登记号

• PubChem SID: 164268749
• PubChem CID: 16404694

理论计算性质

• Acid pKa: 14.90113
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2571974
• LogD (pH = 7.4): 3.2571974
• Log P: 3.2571974
• 摩尔折射率: 153.7772 cm^3
• 极化性: 60.47041 Å^3
• 极化表面积: 93.33 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