(2S)-3-hydroxy-2-[(2S)-3-methyl-2-[(2S)-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]butanamido]butanoic acid

• ChemBase编号: 210534
• 分子式: C23H28N4O6
• 平均质量: 456.49162
• 单一同位素质量: 456.20088464
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)N[C@H](C(=O)O)C(O)C)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(C)C)O
• InChI: InChI=1S/C23H28N4O6/c1-11(2)17(19(29)25-16(12(3)28)20(30)31)27-21(32)23(4)18-14(9-10-26(23)22(27)33)13-7-5-6-8-15(13)24-18/h5-8,11-12,16-17,24,28H,9-10H2,1-4H3,(H,25,29)(H,30,31)/t12?,16-,17-,23-/m0/s1
• InChIKey: BVOCOEGSXDHYGO-AYAHJCIVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-hydroxy-2-[(2S)-3-methyl-2-[(2S)-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]butanamido]butanoic acid
• IUPAC传统名: (2S)-3-hydroxy-2-[(2S)-3-methyl-2-[(2S)-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]butanamido]butanoic acid

登记号

• PubChem SID: 164266444
• PubChem CID: 16403341

理论计算性质

• Acid pKa: 3.5354128
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.76523674
• LogD (pH = 7.4): -2.1721387
• Log P: 1.1923674
• 摩尔折射率: 117.0183 cm^3
• 极化性: 46.50697 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds