(2S)-2-({2-[(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]phenyl}formamido)butanedioic acid

• ChemBase编号: 214904
• 分子式: C31H26N4O7
• 平均质量: 566.56074
• 单一同位素质量: 566.18014919
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1c(C(=O)N[C@@H](CC(=O)O)C(=O)O)cccc1
• Canonical SMILES: OC(=O)C[C@@H](C(=O)O)NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C31H26N4O7/c1-16-10-12-17(13-11-16)27-26-20(18-6-2-4-8-21(18)32-26)14-24-29(39)35(31(42)34(24)27)23-9-5-3-7-19(23)28(38)33-22(30(40)41)15-25(36)37/h2-13,22,24,27,32H,14-15H2,1H3,(H,33,38)(H,36,37)(H,40,41)/t22-,24-,27?/m0/s1
• InChIKey: SEANBJSWHAWGJC-ZRUXRWDSSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({2-[(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]phenyl}formamido)butanedioic acid
• IUPAC传统名: (2S)-2-({2-[(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]phenyl}formamido)butanedioic acid

登记号

• PubChem SID: 164270814
• PubChem CID: 16405567

理论计算性质

• Acid pKa: 3.0040293
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.20790023
• LogD (pH = 7.4): -2.5861745
• Log P: 3.4270847
• 摩尔折射率: 149.1616 cm^3
• 极化性: 57.886066 Å^3
• 极化表面积: 160.11 Å^2
• 可自由旋转的化学键: 7
• 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