(8S)-2-(2,5-dimethoxyphenyl)-6-[(4-fluorophenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 200768
• 分子式: C29H26FN3O4
• 平均质量: 499.5328432
• 单一同位素质量: 499.19073455
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1ccc(F)cc1)c1c([nH]3)cccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccc(cc1)F)OC
• InChI: InChI=1S/C29H26FN3O4/c1-36-19-11-12-25(37-2)22(13-19)28-27-21(20-5-3-4-6-23(20)31-27)14-24-29(35)32(16-26(34)33(24)28)15-17-7-9-18(30)10-8-17/h3-13,24,28,31H,14-16H2,1-2H3/t24-,28?/m0/s1
• InChIKey: LROAAUPURJQDKB-ZZDYIDRTSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(2,5-dimethoxyphenyl)-6-[(4-fluorophenyl)methyl]-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)-2-(2,5-dimethoxyphenyl)-6-[(4-fluorophenyl)methyl]-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: 164256678
• PubChem CID: 16399706

理论计算性质

• Acid pKa: 15.167738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5679393
• LogD (pH = 7.4): 3.5679393
• Log P: 3.5679393
• 摩尔折射率: 136.0701 cm^3
• 极化性: 53.24152 Å^3
• 极化表面积: 74.87 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