4-[(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: 211346
• 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)c1ccc(C(=O)O)cc1
• Canonical SMILES: CC(c1ccc(cc1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C29H25N3O4/c1-16(2)17-7-9-18(10-8-17)26-25-22(21-5-3-4-6-23(21)30-25)15-24-27(33)31(29(36)32(24)26)20-13-11-19(12-14-20)28(34)35/h3-14,16,24,26,30H,15H2,1-2H3,(H,34,35)/t24-,26?/m0/s1
• InChIKey: USWCTGIYKDAKAX-QSAPEBAKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(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: 4-[(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: 164267256
• PubChem CID: 16403814

理论计算性质

• Acid pKa: 4.0010037
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8284853
• LogD (pH = 7.4): 2.178508
• Log P: 5.337003
• 摩尔折射率: 134.9784 cm^3
• 极化性: 52.625362 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