(2S)-1-{4-[(2,2-difluoroethyl)carbamoyl]benzenesulfonyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 586421
• 分子式: C14H16F2N2O5S
• 平均质量: 362.3490464
• 单一同位素质量: 362.07479906
• SMILES: S(=O)(=O)(N1[C@H](C(=O)O)CCC1)c1ccc(C(=O)NCC(F)F)cc1
• Canonical SMILES: FC(CNC(=O)c1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)O)F
• InChI: InChI=1S/C14H16F2N2O5S/c15-12(16)8-17-13(19)9-3-5-10(6-4-9)24(22,23)18-7-1-2-11(18)14(20)21/h3-6,11-12H,1-2,7-8H2,(H,17,19)(H,20,21)/t11-/m0/s1
• InChIKey: NFODBFASGFCLIC-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{4-[(2,2-difluoroethyl)carbamoyl]benzenesulfonyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-{4-[(2,2-difluoroethyl)carbamoyl]benzenesulfonyl}pyrrolidine-2-carboxylic acid
• 别名: 1-[(4-{[(2,2-difluoroethyl)amino]carbonyl}phenyl)sulfonyl]-L-proline

理论计算性质

JChem

• Acid pKa: 2.7661943
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.007141
• LogD (pH = 7.4): -2.8335855
• Log P: 0.66301787
• 摩尔折射率: 79.9157 cm^3
• 极化性: 30.91728 Å^3
• 极化表面积: 103.78 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: 5
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.41
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 4