(15S)-13-(2-ethylphenyl)-10-(4-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: 203018
• 分子式: C28H25N3O2
• 平均质量: 435.517
• 单一同位素质量: 435.19467706
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C28H25N3O2/c1-3-18-8-4-7-11-23(18)31-27(32)24-16-21-20-9-5-6-10-22(20)29-25(21)26(30(24)28(31)33)19-14-12-17(2)13-15-19/h4-15,24,26,29H,3,16H2,1-2H3/t24-,26?/m0/s1
• InChIKey: JMDDYQZNOQMINW-QSAPEBAKSA-N

名称和登记号

名称

• IUPAC标准名: (15S)-13-(2-ethylphenyl)-10-(4-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)-13-(2-ethylphenyl)-10-(4-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: 164258928
• PubChem CID: 16400489

理论计算性质

• Acid pKa: 12.926652
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.9058228
• LogD (pH = 7.4): 5.9058213
• Log P: 5.9058228
• 摩尔折射率: 128.2148 cm^3
• 极化性: 50.263676 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: false

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds