[(3S,4S)-4-(hydroxymethyl)-1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 792705
• 分子式: C14H21NO2S
• 平均质量: 267.38704
• 单一同位素质量: 267.12929992
• SMILES: N1(C[C@H]([C@@H](C1)CO)CO)Cc1ccc(SC)cc1
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)Cc1ccc(cc1)SC
• InChI: InChI=1S/C14H21NO2S/c1-18-14-4-2-11(3-5-14)6-15-7-12(9-16)13(8-15)10-17/h2-5,12-13,16-17H,6-10H2,1H3/t12-,13-/m0/s1
• InChIKey: VZNPBKNWFZKJLU-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,4S)-4-(hydroxymethyl)-1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3S,4S)-4-(hydroxymethyl)-1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• 别名: {(3S*,4S*)-1-[4-(methylthio)benzyl]pyrrolidine-3,4-diyl}dimethanol

理论计算性质

JChem

• Acid pKa: 15.115358
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0191913
• LogD (pH = 7.4): -0.27523625
• Log P: 0.88835907
• 摩尔折射率: 77.5036 cm^3
• 极化性: 30.13538 Å^3
• 极化表面积: 43.7 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: 3
• 质子供体: 2
• Log P: 0.42
• LOG S: -0.5
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5