(2S)-N-(carbamoylmethyl)-3-(1H-imidazol-5-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamide trifluoroacetic acid hydrate

• ChemBase编号: 153405
• 分子式: C15H21F3N6O7
• 平均质量: 454.3584496
• 单一同位素质量: 454.1423817
• SMILES: c1c([nH]cn1)C[C@@H](C(=O)NCC(=O)N)NC(=O)[C@@H]1CCC(=O)N1.C(=O)(C(F)(F)F)O.O
• Canonical SMILES: OC(=O)C(F)(F)F.NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)Cc1[nH]cnc1.O
• InChI: InChI=1S/C13H18N6O4.C2HF3O2.H2O/c14-10(20)5-16-12(22)9(3-7-4-15-6-17-7)19-13(23)8-1-2-11(21)18-8;3-2(4,5)1(6)7;/h4,6,8-9H,1-3,5H2,(H2,14,20)(H,15,17)(H,16,22)(H,18,21)(H,19,23);(H,6,7);1H2/t8-,9-;;/m0../s1
• InChIKey: USTKPIRPLXGRSE-CDEWPDHBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(carbamoylmethyl)-3-(1H-imidazol-5-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamide trifluoroacetic acid hydrate
• IUPAC传统名: (2S)-N-(carbamoylmethyl)-3-(3H-imidazol-4-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamide trifluoroacetic acid hydrate
• 别名: pGlu-His-Gly amide trifluoroacetate salt hydrate

登记号

• PubChem SID: 24898484; 162247544
• PubChem CID: 16219850

理论计算性质

• Acid pKa: 11.039565
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -4.6364264
• LogD (pH = 7.4): -4.1719255
• Log P: -4.1092587
• 摩尔折射率: 77.5726 cm^3
• 极化性: 29.874422 Å^3
• 极化表面积: 159.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C13H18N6O4 · xC2HF3O2 · yH2O