(2S,4S)-1-[(3-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 722665
• 分子式: C22H27ClFN3OS
• 平均质量: 435.9856832
• 单一同位素质量: 435.1547394
• SMILES: N1([C@H](C(=O)NCCN(C)C)C[C@@H](C1)Sc1ccc(F)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)Sc1ccc(cc1)F)C
• InChI: InChI=1S/C22H27ClFN3OS/c1-26(2)11-10-25-22(28)21-13-20(29-19-8-6-18(24)7-9-19)15-27(21)14-16-4-3-5-17(23)12-16/h3-9,12,20-21H,10-11,13-15H2,1-2H3,(H,25,28)/t20-,21-/m0/s1
• InChIKey: APHMTVDLDDPSGS-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-N-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)thio]-L-prolinamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 5.03
• LOG S: -3.85
• 极化表面积: 35.58 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.266684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3722004
• LogD (pH = 7.4): 2.6324832
• Log P: 3.879337
• 摩尔折射率: 119.7797 cm^3
• 极化性: 46.42877 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8