(2S)-13-fluoro-2-methyl-4-[(3,4,5-trimethoxyphenyl)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: 203073
• 分子式: C25H26FN3O5
• 平均质量: 467.4894432
• 单一同位素质量: 467.18564917
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)F)CCN1C(=O)CN(C2=O)Cc1cc(c(c(c1)OC)OC)OC)C
• Canonical SMILES: COc1cc(CN2CC(=O)N3[C@@](C2=O)(C)c2[nH]c4c(c2CC3)cc(cc4)F)cc(c1OC)OC
• InChI: InChI=1S/C25H26FN3O5/c1-25-23-16(17-11-15(26)5-6-18(17)27-23)7-8-29(25)21(30)13-28(24(25)31)12-14-9-19(32-2)22(34-4)20(10-14)33-3/h5-6,9-11,27H,7-8,12-13H2,1-4H3/t25-/m0/s1
• InChIKey: VBQDFEJVLUSWHD-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-13-fluoro-2-methyl-4-[(3,4,5-trimethoxyphenyl)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-2-methyl-4-[(3,4,5-trimethoxyphenyl)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: 164258983
• PubChem CID: 6570980

理论计算性质

• Acid pKa: 15.078093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0587938
• LogD (pH = 7.4): 2.0587938
• Log P: 2.0587938
• 摩尔折射率: 122.9638 cm^3
• 极化性: 48.050045 Å^3
• 极化表面积: 84.1 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