(2S)-13-fluoro-4-[2-(4-fluorophenyl)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: 202744
• 分子式: C23H21F2N3O2
• 平均质量: 409.4285464
• 单一同位素质量: 409.16018337
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)F)CCN1C(=O)CN(C2=O)CCc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)F
• InChI: InChI=1S/C23H21F2N3O2/c1-23-21-17(18-12-16(25)6-7-19(18)26-21)9-11-28(23)20(29)13-27(22(23)30)10-8-14-2-4-15(24)5-3-14/h2-7,12,26H,8-11,13H2,1H3/t23-/m0/s1
• InChIKey: UXYWQYPTIVBEPV-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-13-fluoro-4-[2-(4-fluorophenyl)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)-13-fluoro-4-[2-(4-fluorophenyl)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: 164258654
• PubChem CID: 6570741

理论计算性质

• Acid pKa: 15.078097
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9631708
• LogD (pH = 7.4): 2.9631708
• Log P: 2.9631708
• 摩尔折射率: 108.5456 cm^3
• 极化性: 41.977203 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds