(2S)-2-({2-[(15S)-10-(4-methoxyphenyl)-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)pentanedioic acid

• ChemBase编号: 214786
• 分子式: C32H28N4O8
• 平均质量: 596.58672
• 单一同位素质量: 596.19071388
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1c(C(=O)N[C@H](C(=O)O)CCC(=O)O)cccc1
• Canonical SMILES: COc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)N[C@H](C(=O)O)CCC(=O)O
• InChI: InChI=1S/C32H28N4O8/c1-44-18-12-10-17(11-13-18)28-27-21(19-6-2-4-8-22(19)33-27)16-25-30(40)36(32(43)35(25)28)24-9-5-3-7-20(24)29(39)34-23(31(41)42)14-15-26(37)38/h2-13,23,25,28,33H,14-16H2,1H3,(H,34,39)(H,37,38)(H,41,42)/t23-,25-,28?/m0/s1
• InChIKey: DNFYWRMTBQKELJ-ACKUFSNBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({2-[(15S)-10-(4-methoxyphenyl)-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)pentanedioic acid
• IUPAC传统名: (2S)-2-({2-[(15S)-10-(4-methoxyphenyl)-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)pentanedioic acid

登记号

• PubChem SID: 164270696
• PubChem CID: 16405463

理论计算性质

• Acid pKa: 2.9923387
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -1.0800866
• LogD (pH = 7.4): -3.6949263
• Log P: 3.0446532
• 摩尔折射率: 155.3386 cm^3
• 极化性: 60.49862 Å^3
• 极化表面积: 169.34 Å^2
• 可自由旋转的化学键: 9
• 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