(3S,4R)-1-cyclopentyl-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 794121
• 分子式: C16H20FNO2
• 平均质量: 277.3339032
• 单一同位素质量: 277.14780711
• SMILES: [C@@H]1([C@@H](CN(C1)C1CCCC1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccc(c1)F)C1CCCC1
• InChI: InChI=1S/C16H20FNO2/c17-12-5-3-4-11(8-12)14-9-18(10-15(14)16(19)20)13-6-1-2-7-13/h3-5,8,13-15H,1-2,6-7,9-10H2,(H,19,20)/t14-,15+/m0/s1
• InChIKey: OSNWWNXDMGWWEK-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5112102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23674029
• LogD (pH = 7.4): 0.23900685
• Log P: 0.23976853
• 摩尔折射率: 74.8112 cm^3
• 极化性: 28.990368 Å^3
• 极化表面积: 40.54 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: 3.11
• LOG S: -5.95
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3