(2S)-4-[2-(4-chlorophenyl)ethyl]-9-(3-methoxy-4-propoxyphenyl)-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: 211111
• 分子式: C33H34ClN3O4
• 平均质量: 572.09376
• 单一同位素质量: 571.22378426
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1ccc(Cl)cc1)c1cc(c(cc1)OCCC)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C33H34ClN3O4/c1-4-17-41-27-14-11-22(18-28(27)40-3)25-19-37-29(38)20-36(16-15-21-9-12-23(34)13-10-21)32(39)33(37,2)31-30(25)24-7-5-6-8-26(24)35-31/h5-14,18,25,35H,4,15-17,19-20H2,1-3H3/t25?,33-/m0/s1
• InChIKey: IZZFPJMEILYHEQ-ZEWJHAJUSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-[2-(4-chlorophenyl)ethyl]-9-(3-methoxy-4-propoxyphenyl)-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-(4-chlorophenyl)ethyl]-9-(3-methoxy-4-propoxyphenyl)-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: 164267021
• PubChem CID: 16403668

理论计算性质

• Acid pKa: 14.902265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.3445764
• LogD (pH = 7.4): 5.3445764
• Log P: 5.3445764
• 摩尔折射率: 159.6832 cm^3
• 极化性: 62.82137 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