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

• ChemBase编号: 703998
• 分子式: C18H25F3N2O2
• 平均质量: 358.3985096
• 单一同位素质量: 358.18681271
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H25F3N2O2/c19-18(20,21)17-3-1-2-14(8-17)9-23-11-15(16(12-23)13-24)10-22-4-6-25-7-5-22/h1-3,8,15-16,24H,4-7,9-13H2/t15-,16-/m1/s1
• InChIKey: PONLVDPVSXEBAS-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9559774
• LogD (pH = 7.4): 0.4540468
• Log P: 1.6282365
• 摩尔折射率: 91.5197 cm^3
• 极化性: 34.522938 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.56
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6