(2S)-3-methyl-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: 209728
• 分子式: C24H30N4O5
• 平均质量: 454.5188
• 单一同位素质量: 454.22162008
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)N[C@H](C(=O)O)C(C)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)C
• InChI: InChI=1S/C24H30N4O5/c1-12(2)17(21(30)31)26-20(29)18(13(3)4)28-22(32)24(5)19-15(10-11-27(24)23(28)33)14-8-6-7-9-16(14)25-19/h6-9,12-13,17-18,25H,10-11H2,1-5H3,(H,26,29)(H,30,31)/t17-,18-,24-/m0/s1
• InChIKey: FOQWEGLHHJIBBB-XFAGBWLFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-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-methyl-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: 164265638
• PubChem CID: 16402923

理论计算性质

• Acid pKa: 3.6973896
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9088689
• LogD (pH = 7.4): -0.5963257
• Log P: 2.7101977
• 摩尔折射率: 120.0514 cm^3
• 极化性: 47.6928 Å^3
• 极化表面积: 122.81 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