(2S)-4-[(4-fluorophenyl)methyl]-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: 191061
• 分子式: C22H20FN3O2
• 平均质量: 377.4115032
• 单一同位素质量: 377.15395512
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)Cc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C22H20FN3O2/c1-22-20-17(16-4-2-3-5-18(16)24-20)10-11-26(22)19(27)13-25(21(22)28)12-14-6-8-15(23)9-7-14/h2-9,24H,10-13H2,1H3/t22-/m0/s1
• InChIKey: KKMLPOKPALJSRV-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-[(4-fluorophenyl)methyl]-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)-4-[(4-fluorophenyl)methyl]-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: 164246971
• PubChem CID: 6570141

理论计算性质

• Acid pKa: 15.005488
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5318077
• LogD (pH = 7.4): 2.5318077
• Log P: 2.5318077
• 摩尔折射率: 103.5742 cm^3
• 极化性: 40.454887 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 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