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

• ChemBase编号: 428776
• 分子式: C16H21F3N2O2
• 平均质量: 330.3453496
• 单一同位素质量: 330.15551258
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCOCC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H21F3N2O2/c17-16(18,19)13-4-2-1-3-12(13)9-20-10-14(15(22)11-20)21-5-7-23-8-6-21/h1-4,14-15,22H,5-11H2/t14-,15-/m0/s1
• InChIKey: KOJWCTODWICKLL-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.18468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42189875
• LogD (pH = 7.4): 1.3107182
• Log P: 1.8505423
• 摩尔折射率: 81.3317 cm^3
• 极化性: 30.880259 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -0.98
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3