(3S,4S)-1-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 572763
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: [C@H]1([C@H](CN(C1)Cc1sc(C#CCO)cc1)O)N1CCOCC1
• Canonical SMILES: OCC#Cc1ccc(s1)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C16H22N2O3S/c19-7-1-2-13-3-4-14(22-13)10-17-11-15(16(20)12-17)18-5-8-21-9-6-18/h3-4,15-16,19-20H,5-12H2/t15-,16-/m0/s1
• InChIKey: BMRZOSLKEYAYJF-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-{[5-(3-hydroxy-1-propyn-1-yl)-2-thienyl]methyl}-4-(4-morpholinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.787321
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.930167
• LogD (pH = 7.4): -0.15451868
• Log P: 0.7245089
• 摩尔折射率: 84.4798 cm^3
• 极化性: 33.530537 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -0.83
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5