(3S,4R)-4-phenyl-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 419840
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1n(ccn1)CCC)c1ccccc1)C(=O)O
• Canonical SMILES: CCCn1ccnc1CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H23N3O2/c1-2-9-21-10-8-19-17(21)13-20-11-15(16(12-20)18(22)23)14-6-4-3-5-7-14/h3-8,10,15-16H,2,9,11-13H2,1H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: MFHMMWCIXFNSFP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-phenyl-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-phenyl-1-[(1-propylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-phenyl-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2586913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42482755
• LogD (pH = 7.4): -0.45428118
• Log P: -0.41981605
• 摩尔折射率: 89.2453 cm^3
• 极化性: 34.533775 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -5.81
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6