1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase编号: 556815
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C20H24N2O2S/c1-24-16-7-5-15(6-8-16)18-12-22(13-19(18)21)20(23)11-14-3-9-17(25-2)10-4-14/h3-10,18-19H,11-13,21H2,1-2H3/t18-,19+/m1/s1
• InChIKey: TVQGKGNXLXTAOW-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethanone
• 别名: (3R*,4S*)-4-(4-methoxyphenyl)-1-{[4-(methylthio)phenyl]acetyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.42192987
• LogD (pH = 7.4): 0.8819602
• Log P: 2.486295
• 摩尔折射率: 103.2311 cm^3
• 极化性: 40.38184 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 2.86
• LOG S: -4.24
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3