(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N,N-dimethylpyrrolidine-2-carboxamide

• ChemBase编号: 426912
• 分子式: C20H22ClFN2OS
• 平均质量: 392.9178832
• 单一同位素质量: 392.11254023
• SMILES: N1([C@H](C(=O)N(C)C)C[C@H](C1)Sc1ccc(F)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: Fc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)N(C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H22ClFN2OS/c1-23(2)20(25)19-11-18(26-17-8-6-16(22)7-9-17)13-24(19)12-14-4-3-5-15(21)10-14/h3-10,18-19H,11-13H2,1-2H3/t18-,19+/m1/s1
• InChIKey: ARZQXUIAYUPMGP-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.542948
• LogD (pH = 7.4): 3.9290693
• Log P: 4.0843687
• 摩尔折射率: 106.6573 cm^3
• 极化性: 41.222713 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.82
• LOG S: -3.88
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5