(2S,4R)-1-[(2,6-difluorophenyl)methyl]-N,N-dimethyl-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 570050
• 分子式: C18H22F2N4OS
• 平均质量: 380.4552864
• 单一同位素质量: 380.14823878
• SMILES: N1([C@H](C(=O)N(C)C)C[C@@H](Sc2n(ccn2)C)C1)Cc1c(F)cccc1F
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1c(F)cccc1F)Sc1nccn1C)N(C)C
• InChI: InChI=1S/C18H22F2N4OS/c1-22(2)17(25)16-9-12(26-18-21-7-8-23(18)3)10-24(16)11-13-14(19)5-4-6-15(13)20/h4-8,12,16H,9-11H2,1-3H3/t12-,16+/m1/s1
• InChIKey: WBNYHFMPAGSGGT-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2,6-difluorophenyl)methyl]-N,N-dimethyl-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2,6-difluorophenyl)methyl]-N,N-dimethyl-4-[(1-methylimidazol-2-yl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,6-difluorobenzyl)-N,N-dimethyl-4-[(1-methyl-1H-imidazol-2-yl)thio]-L-prolinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5874753
• LogD (pH = 7.4): 2.3902848
• Log P: 2.4124818
• 摩尔折射率: 99.3937 cm^3
• 极化性: 37.681633 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.82
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5