(2S,4R)-4-(dimethylamino)-1-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 364314
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1n(cnc1)C(C)C
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1Cc1cncn1C(C)C)N(C)C
• InChI: InChI=1S/C14H24N4O2/c1-10(2)18-9-15-6-12(18)8-17-7-11(16(3)4)5-13(17)14(19)20/h6,9-11,13H,5,7-8H2,1-4H3,(H,19,20)/t11-,13+/m1/s1
• InChIKey: FROUQZXKGJDAOJ-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-[(3-isopropylimidazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
• 别名: (4R)-4-(dimethylamino)-1-[(1-isopropyl-1H-imidazol-5-yl)methyl]-L-proline

理论计算性质

JChem

• Acid pKa: 4.308341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.845137
• LogD (pH = 7.4): -2.3683248
• Log P: -2.352661
• 摩尔折射率: 77.9127 cm^3
• 极化性: 30.161634 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -3.02
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5