[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 749957
• 分子式: C18H25F3N2O3
• 平均质量: 374.3979096
• 单一同位素质量: 374.18172733
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H25F3N2O3/c1-22(6-7-26-2)9-14-10-23(11-15(14)12-24)17(25)13-4-3-5-16(8-13)18(19,20)21/h3-5,8,14-15,24H,6-7,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: FJBHGFKANJNUIG-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0118692
• LogD (pH = 7.4): -0.39034617
• Log P: 1.156357
• 摩尔折射率: 93.8178 cm^3
• 极化性: 34.811924 Å^3
• 极化表面积: 53.01 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: 1
• Log P: -0.37
• LOG S: -2.92
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8