(15S)-10,10-dimethyl-13-(3-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase编号: 191409
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: N1(C(=O)N2C(c3c(C[C@H]2C1=O)c1c([nH]3)cccc1)(C)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1C(=O)[C@H]2N(C1=O)C(C)(C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C22H21N3O2/c1-13-7-6-8-14(11-13)24-20(26)18-12-16-15-9-4-5-10-17(15)23-19(16)22(2,3)25(18)21(24)27/h4-11,18,23H,12H2,1-3H3/t18-/m0/s1
• InChIKey: UMCXLSCKQMNPGB-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (15S)-10,10-dimethyl-13-(3-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC传统名: (15S)-10,10-dimethyl-13-(3-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

登记号

• PubChem SID: 164247319
• PubChem CID: 7079426

理论计算性质

• Acid pKa: 12.93744
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8607442
• LogD (pH = 7.4): 3.860743
• Log P: 3.8607442
• 摩尔折射率: 103.3468 cm^3
• 极化性: 40.725357 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1
• 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