(2S)-4-[(2,4-dichlorophenyl)methyl]-13-fluoro-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: 203813
• 分子式: C22H18Cl2FN3O2
• 平均质量: 446.3016232
• 单一同位素质量: 445.07601041
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)F)CCN1C(=O)CN(C2=O)Cc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)F
• InChI: InChI=1S/C22H18Cl2FN3O2/c1-22-20-15(16-9-14(25)4-5-18(16)26-20)6-7-28(22)19(29)11-27(21(22)30)10-12-2-3-13(23)8-17(12)24/h2-5,8-9,26H,6-7,10-11H2,1H3/t22-/m0/s1
• InChIKey: YFSYPRARVOJRHT-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-[(2,4-dichlorophenyl)methyl]-13-fluoro-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-[(2,4-dichlorophenyl)methyl]-13-fluoro-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: 164259723
• PubChem CID: 6571417

理论计算性质

• Acid pKa: 15.078093
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.739897
• LogD (pH = 7.4): 3.739897
• Log P: 3.739897
• 摩尔折射率: 113.1838 cm^3
• 极化性: 44.245667 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: Derivatives & analogs of Natural Compounds