(2S)-9-(4-ethylphenyl)-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: 208814
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: [C@]12(c3c(C(CN1C(=O)CNC2=O)c1ccc(cc1)CC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)CNC(=O)[C@@]2(c2c1c1ccccc1[nH]2)C
• InChI: InChI=1S/C23H23N3O2/c1-3-14-8-10-15(11-9-14)17-13-26-19(27)12-24-22(28)23(26,2)21-20(17)16-6-4-5-7-18(16)25-21/h4-11,17,25H,3,12-13H2,1-2H3,(H,24,28)/t17?,23-/m0/s1
• InChIKey: BDOLZUDTDNAFKZ-VXLWULRPSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-(4-ethylphenyl)-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)-9-(4-ethylphenyl)-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: 164264724
• PubChem CID: 16402444

理论计算性质

• Acid pKa: 11.400359
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.897723
• LogD (pH = 7.4): 2.8976848
• Log P: 2.8977234
• 摩尔折射率: 108.0573 cm^3
• 极化性: 42.58469 Å^3
• 极化表面积: 65.2 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