(3S,4R)-1-[2-(diethylamino)ethyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 568760
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)CCN(CC)CC)C(=O)O
• Canonical SMILES: CCN(CCN1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F)CC
• InChI: InChI=1S/C17H25FN2O2/c1-3-19(4-2)8-9-20-11-15(16(12-20)17(21)22)13-6-5-7-14(18)10-13/h5-7,10,15-16H,3-4,8-9,11-12H2,1-2H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: NDAXKGIROKTCEZ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(diethylamino)ethyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(diethylamino)ethyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[2-(diethylamino)ethyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6211562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79265815
• LogD (pH = 7.4): -0.39170098
• Log P: -0.38942322
• 摩尔折射率: 85.9143 cm^3
• 极化性: 33.077595 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -5.94
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7