(2S)-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-2-methyl-4-(3-phenylpropyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 212450
• 分子式: C34H37N3O4
• 平均质量: 551.67528
• 单一同位素质量: 551.27840668
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCc1ccccc1)c1cc(c(OC(C)C)cc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1cc(ccc1OC(C)C)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCCc1ccccc1
• InChI: InChI=1S/C34H37N3O4/c1-22(2)41-28-17-16-24(19-29(28)40-4)26-20-37-30(38)21-36(18-10-13-23-11-6-5-7-12-23)33(39)34(37,3)32-31(26)25-14-8-9-15-27(25)35-32/h5-9,11-12,14-17,19,22,26,35H,10,13,18,20-21H2,1-4H3/t26?,34-/m0/s1
• InChIKey: TWKZZAJEHWCSSH-BFZOCEIISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-2-methyl-4-(3-phenylpropyl)-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)-2-methyl-4-(3-phenylpropyl)-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: 164268360
• PubChem CID: 16404466

理论计算性质

• Acid pKa: 14.902265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.0791526
• LogD (pH = 7.4): 5.0791526
• Log P: 5.0791526
• 摩尔折射率: 159.3742 cm^3
• 极化性: 62.819134 Å^3
• 极化表面积: 74.87 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