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

• ChemBase编号: 696231
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: [C@H]1([C@H](CN(C1)Cc1sc(C#CC(O)(C)C)cc1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C18H26N2O3S/c1-18(2,22)6-5-14-3-4-15(24-14)11-19-12-16(17(21)13-19)20-7-9-23-10-8-20/h3-4,16-17,21-22H,7-13H2,1-2H3/t16-,17-/m0/s1
• InChIKey: DDRFSHNJSOSRDP-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.538287
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2260971
• LogD (pH = 7.4): 0.54960734
• Log P: 1.4216605
• 摩尔折射率: 93.5368 cm^3
• 极化性: 37.20239 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: 0.79
• LOG S: -2.06
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5