(2S)-4-[(3-chlorophenyl)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: 202238
• 分子式: C22H19ClFN3O2
• 平均质量: 411.8565632
• 单一同位素质量: 411.11498276
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)F)CCN1C(=O)CN(C2=O)Cc1cc(Cl)ccc1)C
• Canonical SMILES: Fc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H19ClFN3O2/c1-22-20-16(17-10-15(24)5-6-18(17)25-20)7-8-27(22)19(28)12-26(21(22)29)11-13-3-2-4-14(23)9-13/h2-6,9-10,25H,7-8,11-12H2,1H3/t22-/m0/s1
• InChIKey: ZXOFYKVGROYZRR-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-[(3-chlorophenyl)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-[(3-chlorophenyl)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: 164258148
• PubChem CID: 6570381

理论计算性质

• Acid pKa: 15.078093
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1358523
• LogD (pH = 7.4): 3.1358523
• Log P: 3.1358523
• 摩尔折射率: 108.379 cm^3
• 极化性: 42.336823 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