(2S)-3-hydroxy-2-({2-[(15S)-10-(3-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)butanoic acid

• ChemBase编号: 215782
• 分子式: C31H28N4O7
• 平均质量: 568.57662
• 单一同位素质量: 568.19579926
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1c(C(=O)N[C@H](C(=O)O)C(O)C)cccc1
• Canonical SMILES: COc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)N[C@H](C(=O)O)C(O)C
• InChI: InChI=1S/C31H28N4O7/c1-16(36)25(30(39)40)33-28(37)20-11-4-6-13-23(20)35-29(38)24-15-21-19-10-3-5-12-22(19)32-26(21)27(34(24)31(35)41)17-8-7-9-18(14-17)42-2/h3-14,16,24-25,27,32,36H,15H2,1-2H3,(H,33,37)(H,39,40)/t16?,24-,25-,27?/m0/s1
• InChIKey: FHGXOSLYDKHPCO-SKRPHMHZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-hydroxy-2-({2-[(15S)-10-(3-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)butanoic acid
• IUPAC传统名: (2S)-3-hydroxy-2-({2-[(15S)-10-(3-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)butanoic acid

登记号

• PubChem SID: 164271692
• PubChem CID: 16406334

理论计算性质

• Acid pKa: 3.1098447
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.4059564
• LogD (pH = 7.4): -0.69253933
• Log P: 2.767469
• 摩尔折射率: 150.5107 cm^3
• 极化性: 58.736237 Å^3
• 极化表面积: 152.27 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: Rotamers
• 分类: Derivatives & analogs of Natural Compounds