2-[(15S)-10-methyl-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: 211681
• 分子式: C21H17N3O4
• 平均质量: 375.37738
• 单一同位素质量: 375.12190604
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2C)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C21H17N3O4/c1-11-18-14(12-6-2-4-8-15(12)22-18)10-17-19(25)24(21(28)23(11)17)16-9-5-3-7-13(16)20(26)27/h2-9,11,17,22H,10H2,1H3,(H,26,27)/t11?,17-/m0/s1
• InChIKey: AJQRWQROQKHODQ-KLLZUTDZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-10-methyl-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: 2-[(15S)-10-methyl-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: 164267591
• PubChem CID: 16404008

理论计算性质

• Acid pKa: 3.3193903
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5598908
• LogD (pH = 7.4): -0.6975934
• Log P: 2.724329
• 摩尔折射率: 100.9236 cm^3
• 极化性: 39.438538 Å^3
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 2
• 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