[(3R,4S)-4-(morpholin-4-ylmethyl)-1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 451288
• 分子式: C18H25F3N2O3
• 平均质量: 374.3979096
• 单一同位素质量: 374.18172733
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1c(OC(F)(F)F)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C18H25F3N2O3/c19-18(20,21)26-17-4-2-1-3-14(17)9-23-11-15(16(12-23)13-24)10-22-5-7-25-8-6-22/h1-4,15-16,24H,5-13H2/t15-,16-/m1/s1
• InChIKey: DGRSJFAPJZFHEY-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-(morpholin-4-ylmethyl)-1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-(morpholin-4-ylmethyl)-1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-(morpholin-4-ylmethyl)-1-[2-(trifluoromethoxy)benzyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.092231
• LogD (pH = 7.4): 1.273688
• Log P: 2.1814995
• 摩尔折射率: 88.6163 cm^3
• 极化性: 35.275208 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.01
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7