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

• ChemBase编号: 504296
• 分子式: C16H26N2OS
• 平均质量: 294.45544
• 单一同位素质量: 294.17658446
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C16H26N2OS/c1-17(2)9-14-10-18(11-15(14)12-19)8-13-4-6-16(20-3)7-5-13/h4-7,14-15,19H,8-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: CWWQQEVPNSGXQP-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.5020714
• LogD (pH = 7.4): -0.9088229
• Log P: 1.5971056
• 摩尔折射率: 89.2304 cm^3
• 极化性: 34.745743 Å^3
• 极化表面积: 26.71 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: 1
• Log P: 1.37
• LOG S: -1.51
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6