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

• ChemBase编号: 203653
• 分子式: C30H23N3O2
• 平均质量: 457.52252
• 单一同位素质量: 457.17902699
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(ccc2)C)[nH]c2c1cccc2)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1cccc(c1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1cccc2c1cccc2
• InChI: InChI=1S/C30H23N3O2/c1-18-8-6-11-20(16-18)28-27-23(22-13-4-5-14-24(22)31-27)17-26-29(34)33(30(35)32(26)28)25-15-7-10-19-9-2-3-12-21(19)25/h2-16,26,28,31H,17H2,1H3/t26-,28?/m0/s1
• InChIKey: HYPCJIVRMARGOW-QODXOHEASA-N

名称和登记号

名称

• IUPAC标准名: (15S)-10-(3-methylphenyl)-13-(naphthalen-1-yl)-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-(3-methylphenyl)-13-(naphthalen-1-yl)-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: 164259563
• PubChem CID: 16400850

理论计算性质

• Acid pKa: 12.92381
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.9373093
• LogD (pH = 7.4): 5.9373083
• Log P: 5.9373093
• 摩尔折射率: 135.0228 cm^3
• 极化性: 54.226273 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds