(2R)-1-[(2S)-3-methyl-2-{[(2S)-3-oxo-2-(propan-2-yl)-1,2,3,4-tetrahydroquinoxaline-1-carbonyl]amino}butanoyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 216156
• 分子式: C22H30N4O5
• 平均质量: 430.4974
• 单一同位素质量: 430.22162008
• SMILES: N1(C(=O)N[C@H](C(=O)N2[C@@H](C(=O)O)CCC2)C(C)C)[C@H](C(=O)Nc2c1cccc2)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)N1CCC[C@@H]1C(=O)O)NC(=O)N1[C@@H](C(C)C)C(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C22H30N4O5/c1-12(2)17(20(28)25-11-7-10-16(25)21(29)30)24-22(31)26-15-9-6-5-8-14(15)23-19(27)18(26)13(3)4/h5-6,8-9,12-13,16-18H,7,10-11H2,1-4H3,(H,23,27)(H,24,31)(H,29,30)/t16-,17+,18+/m1/s1
• InChIKey: MKGAFIGIUOMEDF-SQNIBIBYSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-[(2S)-3-methyl-2-{[(2S)-3-oxo-2-(propan-2-yl)-1,2,3,4-tetrahydroquinoxaline-1-carbonyl]amino}butanoyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2R)-1-[(2S)-2-[(2S)-2-isopropyl-3-oxo-2,4-dihydroquinoxaline-1-carbonylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164272066
• PubChem CID: 16406601

理论计算性质

• Acid pKa: 3.5675702
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.10421331
• LogD (pH = 7.4): -1.3232495
• Log P: 2.0308409
• 摩尔折射率: 113.9643 cm^3
• 极化性: 43.66341 Å^3
• 极化表面积: 119.05 Å^2
• 可自由旋转的化学键: 5
• 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