(2S)-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-4-[2-(4-methoxyphenyl)ethyl]-2-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: 212421
• 分子式: C34H37N3O5
• 平均质量: 567.67468
• 单一同位素质量: 567.2733213
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1ccc(cc1)OC)c1cc(c(OC(C)C)cc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(c(c1)OC)OC(C)C)cccc3
• InChI: InChI=1S/C34H37N3O5/c1-21(2)42-28-15-12-23(18-29(28)41-5)26-19-37-30(38)20-36(17-16-22-10-13-24(40-4)14-11-22)33(39)34(37,3)32-31(26)25-8-6-7-9-27(25)35-32/h6-15,18,21,26,35H,16-17,19-20H2,1-5H3/t26?,34-/m0/s1
• InChIKey: DQNJGCRGVVKJBI-BFZOCEIISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-4-[2-(4-methoxyphenyl)ethyl]-2-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-(4-isopropoxy-3-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-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: 164268331
• PubChem CID: 16404447

理论计算性质

• Acid pKa: 14.902265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.476913
• LogD (pH = 7.4): 4.476913
• Log P: 4.476913
• 摩尔折射率: 161.2364 cm^3
• 极化性: 63.48173 Å^3
• 极化表面积: 84.1 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