(8S)-6-[2-(4-fluorophenyl)ethyl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 206371
• 分子式: C28H24FN3O2
• 平均质量: 453.5074632
• 单一同位素质量: 453.18525524
• SMILES: N12[C@H](C(=O)N(CC1=O)CCc1ccc(F)cc1)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C28H24FN3O2/c29-20-12-10-18(11-13-20)14-15-31-17-25(33)32-24(28(31)34)16-22-21-8-4-5-9-23(21)30-26(22)27(32)19-6-2-1-3-7-19/h1-13,24,27,30H,14-17H2/t24-,27?/m0/s1
• InChIKey: HNWQYSCMOQQDNP-BXXZMZEQSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[2-(4-fluorophenyl)ethyl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: (8S)-6-[2-(4-fluorophenyl)ethyl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164262281
• PubChem CID: 16401595

理论计算性质

• Acid pKa: 15.169945
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.171943
• LogD (pH = 7.4): 4.171943
• Log P: 4.171943
• 摩尔折射率: 127.8987 cm^3
• 极化性: 50.051266 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4
• 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