(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)pentanedioic acid

• ChemBase编号: 215480
• 分子式: C32H28N4O7
• 平均质量: 580.58732
• 单一同位素质量: 580.19579926
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1c(C(=O)N[C@H](C(=O)O)CCC(=O)O)cccc1
• Canonical SMILES: OC(=O)CC[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/C32H28N4O7/c1-17-10-12-18(13-11-17)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: HWYKMNYSQUSHGN-ACKUFSNBSA-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)pentanedioic 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)pentanedioic acid

登记号

• PubChem SID: 164271390
• PubChem CID: 16406061

理论计算性质

• Acid pKa: 2.9923387
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.408994
• LogD (pH = 7.4): -3.0238335
• Log P: 3.715746
• 摩尔折射率: 153.9166 cm^3
• 极化性: 59.7217 Å^3
• 极化表面积: 160.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds