(3S,4S)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 472805
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: [C@H]1(C(=O)O)[C@@H](CN(C1)Cc1n(ccn1)C)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)Cc1nccn1C
• InChI: InChI=1S/C13H21N3O2/c1-3-4-10-7-16(8-11(10)13(17)18)9-12-14-5-6-15(12)2/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,17,18)/t10-,11-/m1/s1
• InChIKey: AMWURNOHXOQVQZ-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.350689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5399753
• LogD (pH = 7.4): -1.5709217
• Log P: -1.535669
• 摩尔折射率: 69.0797 cm^3
• 极化性: 26.79706 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -4.33
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5