(2S)-13-fluoro-4-[2-(4-methoxyphenyl)ethyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 202493
• 分子式: C24H24FN3O3
• 平均质量: 421.4640632
• 单一同位素质量: 421.18016986
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)F)CCN1C(=O)CN(C2=O)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)F
• InChI: InChI=1S/C24H24FN3O3/c1-24-22-18(19-13-16(25)5-8-20(19)26-22)10-12-28(24)21(29)14-27(23(24)30)11-9-15-3-6-17(31-2)7-4-15/h3-8,13,26H,9-12,14H2,1-2H3/t24-/m0/s1
• InChIKey: SEJMPTHUIWOFHO-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-13-fluoro-4-[2-(4-methoxyphenyl)ethyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC传统名: (2S)-13-fluoro-4-[2-(4-methoxyphenyl)ethyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

登记号

• PubChem SID: 164258403
• PubChem CID: 6570545

理论计算性质

• Acid pKa: 15.078097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6627975
• LogD (pH = 7.4): 2.6627975
• Log P: 2.6627975
• 摩尔折射率: 114.7924 cm^3
• 极化性: 44.822098 Å^3
• 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

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds