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

• ChemBase编号: 198622
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: N12C(=O)N(C(=O)[C@@H]2Cc2c(C1(C)C)[nH]c1c2cccc1)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)N2[C@H]1Cc1c3ccccc3[nH]c1C2(C)C
• InChI: InChI=1S/C23H23N3O2/c1-23(2)20-17(16-10-6-7-11-18(16)24-20)14-19-21(27)25(22(28)26(19)23)13-12-15-8-4-3-5-9-15/h3-11,19,24H,12-14H2,1-2H3/t19-/m0/s1
• InChIKey: YWERZONPCWRCTM-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (15S)-10,10-dimethyl-13-(2-phenylethyl)-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-(2-phenylethyl)-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: 164254532
• PubChem CID: 1752984

理论计算性质

• Acid pKa: 14.686486
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7024987
• LogD (pH = 7.4): 3.7024987
• Log P: 3.7024987
• 摩尔折射率: 107.8956 cm^3
• 极化性: 42.667427 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 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