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

• ChemBase编号: 200128
• 分子式: C26H21N3O2
• 平均质量: 407.46384
• 单一同位素质量: 407.16337693
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C26H21N3O2/c1-16-8-7-11-18(14-16)28-25(30)22-15-20-19-12-5-6-13-21(19)27-23(20)24(29(22)26(28)31)17-9-3-2-4-10-17/h2-14,22,24,27H,15H2,1H3/t22-,24?/m0/s1
• InChIKey: PJRTZJSMXWTWDQ-OWJIYDKWSA-N

名称和登记号

名称

• IUPAC标准名: (15S)-13-(3-methylphenyl)-10-phenyl-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)-13-(3-methylphenyl)-10-phenyl-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: 164256038
• PubChem CID: 16399569

理论计算性质

• Acid pKa: 12.927017
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.9478326
• LogD (pH = 7.4): 4.9478316
• Log P: 4.9478326
• 摩尔折射率: 118.5726 cm^3
• 极化性: 46.65208 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