(2S)-4-[2-(1H-indol-3-yl)ethyl]-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-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: 211253
• 分子式: C35H36N4O4
• 平均质量: 576.68474
• 单一同位素质量: 576.27365565
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1c[nH]c2c1cccc2)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)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C35H36N4O4/c1-21(2)43-29-14-13-22(17-30(29)42-4)26-19-39-31(40)20-38(16-15-23-18-36-27-11-7-5-9-24(23)27)34(41)35(39,3)33-32(26)25-10-6-8-12-28(25)37-33/h5-14,17-18,21,26,36-37H,15-16,19-20H2,1-4H3/t26?,35-/m0/s1
• InChIKey: KYAIXJLNAUMUEX-KYCPNWFMSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-[2-(1H-indol-3-yl)ethyl]-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-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)-4-[2-(1H-indol-3-yl)ethyl]-9-(4-isopropoxy-3-methoxyphenyl)-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: 164267163
• PubChem CID: 16403753

理论计算性质

• Acid pKa: 14.878668
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.733346
• LogD (pH = 7.4): 4.733346
• Log P: 4.733346
• 摩尔折射率: 165.8597 cm^3
• 极化性: 66.193214 Å^3
• 极化表面积: 90.66 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