(3S,4S)-4-(morpholin-4-yl)-1-{[2-(2-phenylethynyl)phenyl]methyl}pyrrolidin-3-ol

• ChemBase编号: 858258
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCOCC1)Cc1c(C#Cc2ccccc2)cccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)Cc1ccccc1C#Cc1ccccc1
• InChI: InChI=1S/C23H26N2O2/c26-23-18-24(17-22(23)25-12-14-27-15-13-25)16-21-9-5-4-8-20(21)11-10-19-6-2-1-3-7-19/h1-9,22-23,26H,12-18H2/t22-,23-/m0/s1
• InChIKey: NGLOQOVHSNRSGK-GOTSBHOMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(morpholin-4-yl)-1-{[2-(2-phenylethynyl)phenyl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(morpholin-4-yl)-1-{[2-(2-phenylethynyl)phenyl]methyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(4-morpholinyl)-1-[2-(phenylethynyl)benzyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3323424
• LogD (pH = 7.4): 2.1051633
• Log P: 3.093763
• 摩尔折射率: 103.1946 cm^3
• 极化性: 41.986935 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -2.29
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5