(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide

• ChemBase编号: 597919
• 分子式: C23H29FN2O2S
• 平均质量: 416.5519632
• 单一同位素质量: 416.1933774
• SMILES: N1([C@H](C(=O)N(C)C)C[C@H](C1)Sc1ccc(F)cc1)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN1C[C@@H](C[C@H]1C(=O)N(C)C)Sc1ccc(cc1)F
• InChI: InChI=1S/C23H29FN2O2S/c1-15-11-22(28-5)16(2)10-17(15)13-26-14-20(12-21(26)23(27)25(3)4)29-19-8-6-18(24)7-9-19/h6-11,20-21H,12-14H2,1-5H3/t20-,21+/m1/s1
• InChIKey: BLBPVNDVKBENCH-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide
• 别名: (4R)-4-[(4-fluorophenyl)thio]-1-(4-methoxy-2,5-dimethylbenzyl)-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): 2.0176008
• LogD (pH = 7.4): 3.7603807
• Log P: 4.3494954
• 摩尔折射率: 118.3981 cm^3
• 极化性: 45.398823 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: 4.97
• LOG S: -4.25
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5