[(3R,4R)-4-[(dimethylamino)methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 400214
• 分子式: C15H21F3N2O
• 平均质量: 302.3352496
• 单一同位素质量: 302.16059796
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1cc(c(c(c1)F)F)F
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C15H21F3N2O/c1-19(2)6-11-7-20(8-12(11)9-21)5-10-3-13(16)15(18)14(17)4-10/h3-4,11-12,21H,5-9H2,1-2H3/t11-,12-/m1/s1
• InChIKey: NAQLFRVIOPFISV-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(3,4,5-trifluorobenzyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5382912
• LogD (pH = 7.4): -0.81513095
• Log P: 1.3969942
• 摩尔折射率: 77.1207 cm^3
• 极化性: 28.921972 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.16
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5