4-[(15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid

• ChemBase编号: 211255
• 分子式: C27H21N3O4
• 平均质量: 451.47334
• 单一同位素质量: 451.15320617
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1ccc(C(=O)O)cc1
• Canonical SMILES: Cc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C27H21N3O4/c1-15-6-8-16(9-7-15)24-23-20(19-4-2-3-5-21(19)28-23)14-22-25(31)29(27(34)30(22)24)18-12-10-17(11-13-18)26(32)33/h2-13,22,24,28H,14H2,1H3,(H,32,33)/t22-,24?/m0/s1
• InChIKey: XIUGZXJROXWGBA-OWJIYDKWSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid
• IUPAC传统名: 4-[(15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid

登记号

• PubChem SID: 164267165
• PubChem CID: 16403755

理论计算性质

• Acid pKa: 4.0010037
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0968976
• LogD (pH = 7.4): 1.4469204
• Log P: 4.605416
• 摩尔折射率: 125.8288 cm^3
• 极化性: 48.942406 Å^3
• 极化表面积: 93.71 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