(2S)-3-hydroxy-2-[(2S)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]propanamido]butanoic acid

• ChemBase编号: 208857
• 分子式: C22H26N4O7
• 平均质量: 458.46444
• 单一同位素质量: 458.18014919
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)N[C@H](C(=O)O)C(O)C)C)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)[C@H](C(=O)N[C@H](C(=O)O)C(O)C)C
• InChI: InChI=1S/C22H26N4O7/c1-10(18(28)24-16(11(2)27)19(29)30)26-20(31)22(3)17-13(7-8-25(22)21(26)32)14-9-12(33-4)5-6-15(14)23-17/h5-6,9-11,16,23,27H,7-8H2,1-4H3,(H,24,28)(H,29,30)/t10-,11?,16-,22-/m0/s1
• InChIKey: XIRHHGLOIQTKFM-HIJPHJTRSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-hydroxy-2-[(2S)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]propanamido]butanoic acid
• IUPAC传统名: (2S)-3-hydroxy-2-[(2S)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]propanamido]butanoic acid

登记号

• PubChem SID: 164264767
• PubChem CID: 16402467

理论计算性质

• Acid pKa: 3.4270551
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -1.9144796
• LogD (pH = 7.4): -3.2487185
• Log P: 0.14720093
• 摩尔折射率: 114.4859 cm^3
• 极化性: 45.389076 Å^3
• 极化表面积: 152.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds