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

• ChemBase编号: 427937
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: [C@H]1([C@H](CN(C1)Cc1ccc(C#CC(O)(C)C)cc1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C20H28N2O3/c1-20(2,24)8-7-16-3-5-17(6-4-16)13-21-14-18(19(23)15-21)22-9-11-25-12-10-22/h3-6,18-19,23-24H,9-15H2,1-2H3/t18-,19-/m0/s1
• InChIKey: AXBCVUPTWJHOLU-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5889225
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4542917
• LogD (pH = 7.4): 0.31045726
• Log P: 1.3763398
• 摩尔折射率: 96.8628 cm^3
• 极化性: 38.524334 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: 1.14
• LOG S: -2.08
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5