(3S,4R)-1-cyclobutanecarbonyl-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 358261
• 分子式: C17H21NO3
• 平均质量: 287.35354
• 单一同位素质量: 287.15214354
• SMILES: N1(C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O)C(=O)C1CCC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)C1CCC1
• InChI: InChI=1S/C17H21NO3/c1-11-5-2-3-8-13(11)14-9-18(10-15(14)17(20)21)16(19)12-6-4-7-12/h2-3,5,8,12,14-15H,4,6-7,9-10H2,1H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: PYOTZFILNMRROX-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.5386643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4328578
• LogD (pH = 7.4): -0.3393827
• Log P: 2.4380763
• 摩尔折射率: 79.4942 cm^3
• 极化性: 30.7752 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.52
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3