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

• ChemBase编号: 467638
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: [C@@H]1([C@H](c2cc(OC)ccc2)CN(C1)Cc1n(ccn1)C)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1nccn1C
• InChI: InChI=1S/C17H21N3O3/c1-19-7-6-18-16(19)11-20-9-14(15(10-20)17(21)22)12-4-3-5-13(8-12)23-2/h3-8,14-15H,9-11H2,1-2H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: MYAYQGFGDWNUDG-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1516902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4017737
• LogD (pH = 7.4): -1.4719145
• Log P: -1.398836
• 摩尔折射率: 86.4359 cm^3
• 极化性: 33.38068 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 1.49
• LOG S: -4.84
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5