(3S,4R)-1-(cyclobutylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 536168
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: [C@@H]1([C@H](c2c(OC)cccc2)CN(C1)CC1CCC1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)CC1CCC1
• InChI: InChI=1S/C17H23NO3/c1-21-16-8-3-2-7-13(16)14-10-18(9-12-5-4-6-12)11-15(14)17(19)20/h2-3,7-8,12,14-15H,4-6,9-11H2,1H3,(H,19,20)/t14-,15+/m0/s1
• InChIKey: RKXVQSYIEXIPMJ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(cyclobutylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(cyclobutylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(cyclobutylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5208142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19348203
• LogD (pH = 7.4): -0.19052953
• Log P: -0.19013807
• 摩尔折射率: 81.1878 cm^3
• 极化性: 31.838507 Å^3
• 极化表面积: 49.77 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: 2.94
• LOG S: -5.89
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5