(3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 535047
• 分子式: C15H20F2N2O2
• 平均质量: 298.3283064
• 单一同位素质量: 298.14928433
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCOCC1)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C15H20F2N2O2/c16-12-2-1-11(13(17)7-12)8-18-9-14(15(20)10-18)19-3-5-21-6-4-19/h1-2,7,14-15,20H,3-6,8-10H2/t14-,15-/m0/s1
• InChIKey: QZZFEXZUYJRJFF-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(2,4-difluorobenzyl)-4-(4-morpholinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5760789
• LogD (pH = 7.4): 0.9882464
• Log P: 1.2580978
• 摩尔折射率: 75.7908 cm^3
• 极化性: 29.199434 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -0.61
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3