2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-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: 206125
• 分子式: C29H25N3O4
• 平均质量: 479.5265
• 单一同位素质量: 479.1845063
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1c(C(=O)O)cccc1
• Canonical SMILES: O=C1[C@@H]2Cc3c(C(N2C(=O)N1c1ccccc1C(=O)O)c1ccc(cc1)C(C)C)[nH]c1c3cccc1
• InChI: InChI=1S/C29H25N3O4/c1-16(2)17-11-13-18(14-12-17)26-25-21(19-7-3-5-9-22(19)30-25)15-24-27(33)32(29(36)31(24)26)23-10-6-4-8-20(23)28(34)35/h3-14,16,24,26,30H,15H2,1-2H3,(H,34,35)/t24-,26?/m0/s1
• InChIKey: JTZBZLAPBKFXAD-QSAPEBAKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-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: 2-[(15S)-10-(4-isopropylphenyl)-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: 164262035
• PubChem CID: 16401531

理论计算性质

• Acid pKa: 3.319309
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.172488
• LogD (pH = 7.4): 1.915063
• Log P: 5.337003
• 摩尔折射率: 134.9784 cm^3
• 极化性: 52.62779 Å^3
• 极化表面积: 93.71 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

• 分类: Derivatives & analogs of Natural Compounds