(3S,4R)-1-(1H-imidazol-4-ylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 739989
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: [C@@H]1([C@H](c2cc(OC)ccc2)CN(C1)Cc1nc[nH]c1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1c[nH]cn1
• InChI: InChI=1S/C16H19N3O3/c1-22-13-4-2-3-11(5-13)14-8-19(9-15(14)16(20)21)7-12-6-17-10-18-12/h2-6,10,14-15H,7-9H2,1H3,(H,17,18)(H,20,21)/t14-,15+/m0/s1
• InChIKey: DAUOIEIAYCHOPJ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1H-imidazol-4-ylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1H-imidazol-4-ylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(1H-imidazol-4-ylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1351821
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6514795
• LogD (pH = 7.4): -1.6764761
• Log P: -1.6425412
• 摩尔折射率: 81.69 cm^3
• 极化性: 31.6223 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 0.6
• LOG S: -3.98
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5