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

• ChemBase编号: 336933
• 分子式: C21H25FN2O2S
• 平均质量: 388.4988032
• 单一同位素质量: 388.16207727
• SMILES: N1([C@H](C(=O)N(C)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)N(C)C)Cc1cccc(c1)F
• InChI: InChI=1S/C21H25FN2O2S/c1-23(2)21(25)20-12-19(27-18-9-7-17(26-3)8-10-18)14-24(20)13-15-5-4-6-16(22)11-15/h4-11,19-20H,12-14H2,1-3H3/t19-,20+/m1/s1
• InChIKey: WDATUTKTMHZDQI-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N,N-dimethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N,N-dimethylpyrrolidine-2-carboxamide
• 别名: (4R)-1-(3-fluorobenzyl)-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): 1.5916893
• LogD (pH = 7.4): 3.098349
• Log P: 3.3226526
• 摩尔折射率: 108.3157 cm^3
• 极化性: 41.87003 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: 4.02
• LOG S: -2.89
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5