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

• ChemBase编号: 713504
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: [C@H]1([C@H](CN(C1)Cc1ccc(OCc2ccccc2)cc1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C22H28N2O3/c25-22-16-23(15-21(22)24-10-12-26-13-11-24)14-18-6-8-20(9-7-18)27-17-19-4-2-1-3-5-19/h1-9,21-22,25H,10-17H2/t21-,22-/m0/s1
• InChIKey: BGIUWJCWVFIMMS-VXKWHMMOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20336303
• LogD (pH = 7.4): 1.5715965
• Log P: 2.5394957
• 摩尔折射率: 106.4338 cm^3
• 极化性: 41.91882 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -1.84
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6