(2S)-2-({2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]phenyl}formamido)-3-hydroxypropanoic acid

• ChemBase编号: 215139
• 分子式: C32H30N4O6
• 平均质量: 566.6038
• 单一同位素质量: 566.2165347
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)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(C)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C32H30N4O6/c1-17(2)18-11-13-19(14-12-18)28-27-22(20-7-3-5-9-23(20)33-27)15-26-30(39)36(32(42)35(26)28)25-10-6-4-8-21(25)29(38)34-24(16-37)31(40)41/h3-14,17,24,26,28,33,37H,15-16H2,1-2H3,(H,34,38)(H,40,41)/t24-,26-,28?/m0/s1
• InChIKey: GJADAHCASOLZQC-UAGNMQEFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-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)-3-hydroxypropanoic acid
• IUPAC传统名: (2S)-3-hydroxy-2-({2-[(15S)-10-(4-isopropylphenyl)-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: 164271049
• PubChem CID: 16405773

理论计算性质

• Acid pKa: 3.0345504
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.3225797
• LogD (pH = 7.4): 0.2832276
• Log P: 3.7535744
• 摩尔折射率: 153.8195 cm^3
• 极化性: 59.80272 Å^3
• 极化表面积: 143.04 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

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