(2S,4R)-1-[(2,5-difluorophenyl)methyl]-N,N-dimethyl-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 494222
• 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(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)CN1C[C@@H](C[C@H]1C(=O)N(C)C)Sc1nccn1C)F
• InChI: InChI=1S/C18H22F2N4OS/c1-22(2)17(25)16-9-14(26-18-21-6-7-23(18)3)11-24(16)10-12-8-13(19)4-5-15(12)20/h4-8,14,16H,9-11H2,1-3H3/t14-,16+/m1/s1
• InChIKey: SHFRQUNZGYGRAN-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2,5-difluorophenyl)methyl]-N,N-dimethyl-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2,5-difluorophenyl)methyl]-N,N-dimethyl-4-[(1-methylimidazol-2-yl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,5-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): 1.4659522
• LogD (pH = 7.4): 2.3824465
• Log P: 2.4124818
• 摩尔折射率: 99.3937 cm^3
• 极化性: 37.682163 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: -3.08
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5