(8S)-6-[2-(3-fluorophenyl)ethyl]-2-(2-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: 202220
• 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)CCc1cc(F)ccc1)c1c([nH]3)cccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCc1cccc(c1)F
• InChI: InChI=1S/C29H26FN3O3/c1-36-25-12-5-3-10-21(25)28-27-22(20-9-2-4-11-23(20)31-27)16-24-29(35)32(17-26(34)33(24)28)14-13-18-7-6-8-19(30)15-18/h2-12,15,24,28,31H,13-14,16-17H2,1H3/t24-,28?/m0/s1
• InChIKey: WXLFYVFWLFDABF-ZZDYIDRTSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[2-(3-fluorophenyl)ethyl]-2-(2-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-(3-fluorophenyl)ethyl]-2-(2-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: 164258130
• PubChem CID: 16400026

理论计算性质

• Acid pKa: 15.167787
• 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: 52.564873 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