(2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N,N-dimethylpyrrolidine-2-carboxamide

• ChemBase编号: 468704
• 分子式: C21H24F2N2O2S
• 平均质量: 406.4892664
• 单一同位素质量: 406.15265546
• SMILES: N1([C@H](C(=O)N(C)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c(ccc(c1)F)F
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)N(C)C)Cc1cc(F)ccc1F
• InChI: InChI=1S/C21H24F2N2O2S/c1-24(2)21(26)20-11-18(28-17-7-5-16(27-3)6-8-17)13-25(20)12-14-10-15(22)4-9-19(14)23/h4-10,18,20H,11-13H2,1-3H3/t18-,20+/m1/s1
• InChIKey: ZHPXGKBNGDZNIW-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N,N-dimethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N,N-dimethylpyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,5-difluorobenzyl)-4-[(4-methoxyphenyl)thio]-N,N-dimethyl-L-prolinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.466187
• LogD (pH = 7.4): 3.4187114
• Log P: 3.4653544
• 摩尔折射率: 108.5321 cm^3
• 极化性: 41.557602 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.17
• LOG S: -3.19
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5