(2S)-4-carbamoyl-2-[(2S)-3-methyl-2-({2,5,7-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)butanamido]butanoic acid

• ChemBase编号: 216529
• 分子式: C20H26N6O5
• 平均质量: 430.45764
• 单一同位素质量: 430.19646796
• SMILES: c12N(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)C(C)C)CCn1c1c(n2)cccc1
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)N1CCn2c1nc1c2cccc1
• InChI: InChI=1S/C20H26N6O5/c1-11(2)16(17(28)22-13(18(29)30)7-8-15(21)27)24-20(31)26-10-9-25-14-6-4-3-5-12(14)23-19(25)26/h3-6,11,13,16H,7-10H2,1-2H3,(H2,21,27)(H,22,28)(H,24,31)(H,29,30)/t13-,16-/m0/s1
• InChIKey: NUNQHNPNZZWQKS-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-carbamoyl-2-[(2S)-3-methyl-2-({2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)butanamido]butanoic acid
• IUPAC传统名: (2S)-4-carbamoyl-2-[(2S)-3-methyl-2-{2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonylamino}butanamido]butanoic acid

登记号

• PubChem SID: 164272439
• PubChem CID: 16406831

理论计算性质

• Acid pKa: 3.563339
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.7273852
• LogD (pH = 7.4): -3.1374092
• Log P: 0.058229838
• 摩尔折射率: 108.4059 cm^3
• 极化性: 43.20413 Å^3
• 极化表面积: 159.65 Å^2
• 可自由旋转的化学键: 8
• 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