(2S,4R)-4-(dimethylamino)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 647636
• 分子式: C11H18N4O2
• 平均质量: 238.28622
• 单一同位素质量: 238.14297584
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1ncc[nH]1
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1Cc1ncc[nH]1)N(C)C
• InChI: InChI=1S/C11H18N4O2/c1-14(2)8-5-9(11(16)17)15(6-8)7-10-12-3-4-13-10/h3-4,8-9H,5-7H2,1-2H3,(H,12,13)(H,16,17)/t8-,9+/m1/s1
• InChIKey: LSWCKFYIXZJHEX-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-4-(dimethylamino)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.117755
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8506036
• LogD (pH = 7.4): -3.2263541
• Log P: -3.2153332
• 摩尔折射率: 63.2981 cm^3
• 极化性: 24.735153 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.66
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4