(2S)-2-[(2S)-4-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]pentanamido]propanoic acid

• ChemBase编号: 208285
• 分子式: C23H28N4O5
• 平均质量: 440.49222
• 单一同位素质量: 440.20597002
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)N[C@H](C(=O)O)C)CC(C)C
• Canonical SMILES: CC(C[C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)N[C@H](C(=O)O)C)C
• InChI: InChI=1S/C23H28N4O5/c1-12(2)11-17(19(28)24-13(3)20(29)30)27-21(31)23(4)18-15(9-10-26(23)22(27)32)14-7-5-6-8-16(14)25-18/h5-8,12-13,17,25H,9-11H2,1-4H3,(H,24,28)(H,29,30)/t13-,17-,23-/m0/s1
• InChIKey: XIIBSDVOMUVKRA-DYALPIRYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S)-4-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]pentanamido]propanoic acid
• IUPAC传统名: (2S)-2-[(2S)-4-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]pentanamido]propanoic acid

登记号

• PubChem SID: 164264195
• PubChem CID: 16402174

理论计算性质

• Acid pKa: 3.6517096
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.34386745
• LogD (pH = 7.4): -1.1349707
• Log P: 2.1893172
• 摩尔折射率: 115.7338 cm^3
• 极化性: 45.85682 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: Rare Derivatives of Natural Compounds