2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methyl})amino]ethan-1-ol

• ChemBase编号: 566206
• 分子式: C18H25F3N2O3
• 平均质量: 374.3979096
• 单一同位素质量: 374.18172733
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(cc1)C(F)(F)F)CC
• InChI: InChI=1S/C18H25F3N2O3/c1-2-22(7-8-24)9-14-10-23(11-15(14)12-25)17(26)13-3-5-16(6-4-13)18(19,20)21/h3-6,14-15,24-25H,2,7-12H2,1H3/t14-,15-/m1/s1
• InChIKey: YDULSKFUBIZCQD-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methyl})amino]ethanol
• 别名: 2-[ethyl({(3R*,4R*)-4-(hydroxymethyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl}methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4464636
• LogD (pH = 7.4): -1.0018508
• Log P: 0.87003857
• 摩尔折射率: 93.8152 cm^3
• 极化性: 34.744724 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.36
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 8