(3S,4R)-1-[(4-cyanophenyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 404996
• 分子式: C19H17FN2O2
• 平均质量: 324.3488832
• 单一同位素质量: 324.12740601
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1ccc(C#N)cc1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: N#Cc1ccc(cc1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C19H17FN2O2/c20-16-7-5-15(6-8-16)17-11-22(12-18(17)19(23)24)10-14-3-1-13(9-21)2-4-14/h1-8,17-18H,10-12H2,(H,23,24)/t17-,18+/m0/s1
• InChIKey: MFZVPCLAKOOUJE-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(4-cyanophenyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(4-cyanophenyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(4-cyanobenzyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9726372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46510988
• LogD (pH = 7.4): 0.46205467
• Log P: 0.4657265
• 摩尔折射率: 88.7322 cm^3
• 极化性: 33.766506 Å^3
• 极化表面积: 64.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -6.08
• 极化表面积: 64.33 Å^2
• 可自由旋转的化学键: 4