[(3R,4R)-4-[(dimethylamino)methyl]-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 564145
• 分子式: C15H24N2O2S2
• 平均质量: 328.49326
• 单一同位素质量: 328.12792002
• SMILES: N1(C(=O)c2sc(cc2)SCC)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: CCSc1ccc(s1)C(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C15H24N2O2S2/c1-4-20-14-6-5-13(21-14)15(19)17-8-11(7-16(2)3)12(9-17)10-18/h5-6,11-12,18H,4,7-10H2,1-3H3/t11-,12-/m1/s1
• InChIKey: BHQMUUBABUIXFM-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-[(dimethylamino)methyl]-1-{[5-(ethylthio)-2-thienyl]carbonyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0078342
• LogD (pH = 7.4): -0.5250953
• Log P: 1.2856085
• 摩尔折射率: 90.4071 cm^3
• 极化性: 34.739685 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 1.11
• LOG S: -2.54
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6