(2S)-4-(3-acetylphenyl)-8-(4-ethylphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase编号: 209078
• 分子式: C30H27N3O3
• 平均质量: 477.55368
• 单一同位素质量: 477.20524174
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2cc(C(=O)C)ccc2)CC(c2c1[nH]c1c2cccc1)c1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C30H27N3O3/c1-4-19-12-14-20(15-13-19)24-17-32-29(36)33(22-9-7-8-21(16-22)18(2)34)28(35)30(32,3)27-26(24)23-10-5-6-11-25(23)31-27/h5-16,24,31H,4,17H2,1-3H3/t24?,30-/m0/s1
• InChIKey: JCFSTRHGFVKYLX-FZNWDQQTSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(3-acetylphenyl)-8-(4-ethylphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC传统名: (2S)-4-(3-acetylphenyl)-8-(4-ethylphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

登记号

• PubChem SID: 164264988
• PubChem CID: 16402591

理论计算性质

• Acid pKa: 14.862325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.0973516
• LogD (pH = 7.4): 5.0973516
• Log P: 5.0973516
• 摩尔折射率: 138.5735 cm^3
• 极化性: 54.055283 Å^3
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

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