(2S,4S)-4-amino-1-[(2-butyl-1H-imidazol-4-yl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 478094
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: N1([C@H](C(=O)O)C[C@@H](C1)N)Cc1nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1nc(c[nH]1)CN1C[C@H](C[C@H]1C(=O)O)N
• InChI: InChI=1S/C13H22N4O2/c1-2-3-4-12-15-6-10(16-12)8-17-7-9(14)5-11(17)13(18)19/h6,9,11H,2-5,7-8,14H2,1H3,(H,15,16)(H,18,19)/t9-,11-/m0/s1
• InChIKey: HIMSVYXDCPNSTP-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[(2-butyl-1H-imidazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-amino-1-[(2-butyl-1H-imidazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-amino-1-[(2-butyl-1H-imidazol-4-yl)methyl]-L-proline

理论计算性质

JChem

• Acid pKa: 4.1098123
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8877573
• LogD (pH = 7.4): -1.903718
• Log P: -1.8590174
• 摩尔折射率: 71.6492 cm^3
• 极化性: 28.32835 Å^3
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.51
• LOG S: -2.78
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 6