(8S)-6-[2-(4-fluorophenyl)ethyl]-2-(3-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: 200611
• 分子式: C29H26FN3O3
• 平均质量: 483.5334432
• 单一同位素质量: 483.19581993
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCc1ccc(F)cc1)c1c([nH]3)cccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCc1ccc(cc1)F
• InChI: InChI=1S/C29H26FN3O3/c1-36-21-6-4-5-19(15-21)28-27-23(22-7-2-3-8-24(22)31-27)16-25-29(35)32(17-26(34)33(25)28)14-13-18-9-11-20(30)12-10-18/h2-12,15,25,28,31H,13-14,16-17H2,1H3/t25-,28?/m0/s1
• InChIKey: DFYSEPMXUCYDJQ-ALLRNTDFSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[2-(4-fluorophenyl)ethyl]-2-(3-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-[2-(4-fluorophenyl)ethyl]-2-(3-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: 164256521
• PubChem CID: 16399678

理论计算性质

• Acid pKa: 15.16991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0142717
• LogD (pH = 7.4): 4.0142717
• Log P: 4.0142717
• 摩尔折射率: 134.3619 cm^3
• 极化性: 52.564636 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 5
• 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