(2S)-3-hydroxy-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)propanoic acid

• ChemBase编号: 214436
• 分子式: C30H26N4O6
• 平均质量: 538.55064
• 单一同位素质量: 538.18523457
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1c(C(=O)N[C@H](C(=O)O)CO)cccc1
• Canonical SMILES: OC[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/C30H26N4O6/c1-16-10-12-17(13-11-16)26-25-20(18-6-2-4-8-21(18)31-25)14-24-28(37)34(30(40)33(24)26)23-9-5-3-7-19(23)27(36)32-22(15-35)29(38)39/h2-13,22,24,26,31,35H,14-15H2,1H3,(H,32,36)(H,38,39)/t22-,24-,26?/m0/s1
• InChIKey: HJYKWKRFGKMJFH-RLANRKKRSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-hydroxy-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)propanoic acid
• IUPAC传统名: (2S)-3-hydroxy-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)propanoic acid

登记号

• PubChem SID: 164270346
• PubChem CID: 16405360

理论计算性质

• Acid pKa: 3.0345504
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.590992
• LogD (pH = 7.4): -0.44836017
• Log P: 3.0219867
• 摩尔折射率: 144.6699 cm^3
• 极化性: 56.128166 Å^3
• 极化表面积: 143.04 Å^2
• 可自由旋转的化学键: 6
• 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