(2S)-4-[2-(3-fluorophenyl)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: 212619
• 分子式: C33H34FN3O4
• 平均质量: 555.6391632
• 单一同位素质量: 555.2533348
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1cc(F)ccc1)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)CCc1cccc(c1)F
• InChI: InChI=1S/C33H34FN3O4/c1-20(2)41-27-13-12-22(17-28(27)40-4)25-18-37-29(38)19-36(15-14-21-8-7-9-23(34)16-21)32(39)33(37,3)31-30(25)24-10-5-6-11-26(24)35-31/h5-13,16-17,20,25,35H,14-15,18-19H2,1-4H3/t25?,33-/m0/s1
• InChIKey: NYDPLABTTUWXDM-ZEWJHAJUSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-[2-(3-fluorophenyl)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-(3-fluorophenyl)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: 164268529
• PubChem CID: 16404563

理论计算性质

• Acid pKa: 14.902265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.777286
• LogD (pH = 7.4): 4.777286
• Log P: 4.777286
• 摩尔折射率: 154.9896 cm^3
• 极化性: 60.609203 Å^3
• 极化表面积: 74.87 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