(2S,4R)-4-(dimethylamino)-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 737911
• 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(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1C[C@@H](C[C@H]1C(=O)O)N(C)C
• InChI: InChI=1S/C14H24N4O2/c1-4-6-17-7-5-15-13(17)10-18-9-11(16(2)3)8-12(18)14(19)20/h5,7,11-12H,4,6,8-10H2,1-3H3,(H,19,20)/t11-,12+/m1/s1
• InChIKey: CUODHLSSZCWIHV-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-[(1-propylimidazol-2-yl)methyl]pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-4-(dimethylamino)-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2740207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6576767
• LogD (pH = 7.4): -2.116543
• Log P: -2.1115885
• 摩尔折射率: 77.4674 cm^3
• 极化性: 30.162666 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 0.67
• LOG S: -3.88
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6