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

• ChemBase编号: 196032
• 分子式: C28H24FN3O3
• 平均质量: 469.5068632
• 单一同位素质量: 469.18016986
• SMILES: N12[C@H](C(=O)N(CC2=O)Cc2ccc(F)cc2)Cc2c(C1c1ccc(cc1)OC)[nH]c1c2cccc1
• Canonical SMILES: COc1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C28H24FN3O3/c1-35-20-12-8-18(9-13-20)27-26-22(21-4-2-3-5-23(21)30-26)14-24-28(34)31(16-25(33)32(24)27)15-17-6-10-19(29)11-7-17/h2-13,24,27,30H,14-16H2,1H3/t24-,27?/m0/s1
• InChIKey: GUESBUKSRGKTOU-BXXZMZEQSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-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-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-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: 164251942
• PubChem CID: 16398706

理论计算性质

• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.169931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7256107
• LogD (pH = 7.4): 3.7256107
• Log P: 3.7256107
• 摩尔折射率: 129.6069 cm^3
• 极化性: 50.720894 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds