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

• ChemBase编号: 202423
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)F)CCN1C(=O)CN(C2=O)CC(C)C)C
• Canonical SMILES: CC(CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)F)C
• InChI: InChI=1S/C19H22FN3O2/c1-11(2)9-22-10-16(24)23-7-6-13-14-8-12(20)4-5-15(14)21-17(13)19(23,3)18(22)25/h4-5,8,11,21H,6-7,9-10H2,1-3H3/t19-/m0/s1
• InChIKey: KMUBJTBYHZBJBA-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-13-fluoro-2-methyl-4-(2-methylpropyl)-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-(2-methylpropyl)-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: 164258333
• PubChem CID: 6570502

理论计算性质

• Acid pKa: 15.078097
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0516376
• LogD (pH = 7.4): 2.0516376
• Log P: 2.0516376
• 摩尔折射率: 92.7058 cm^3
• 极化性: 36.397594 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