4-[(15S)-10-(4-carboxyphenyl)-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: 205514
• 分子式: C27H19N3O6
• 平均质量: 481.45626
• 单一同位素质量: 481.12738534
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(C(=O)O)cc2)[nH]c2c1cccc2)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)N1C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(=O)O)[nH]c2c1cccc2
• InChI: InChI=1S/C27H19N3O6/c31-24-21-13-19-18-3-1-2-4-20(18)28-22(19)23(14-5-7-15(8-6-14)25(32)33)30(21)27(36)29(24)17-11-9-16(10-12-17)26(34)35/h1-12,21,23,28H,13H2,(H,32,33)(H,34,35)/t21-,23?/m0/s1
• InChIKey: FOODUAFQDHAUBZ-BBQAJUCSSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(15S)-10-(4-carboxyphenyl)-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-carboxyphenyl)-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: 164261424
• PubChem CID: 16401392

理论计算性质

• Acid pKa: 3.730178
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.79260314
• LogD (pH = 7.4): -2.530337
• Log P: 3.749577
• 摩尔折射率: 128.0438 cm^3
• 极化性: 49.52271 Å^3
• 极化表面积: 131.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds