[(3R,4R)-4-[(dimethylamino)methyl]-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methanol

• ChemBase编号: 466983
• 分子式: C14H20F3N3O
• 平均质量: 303.3233096
• 单一同位素质量: 303.15584694
• SMILES: N1(c2ncc(C(F)(F)F)cc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C14H20F3N3O/c1-19(2)6-10-7-20(8-11(10)9-21)13-4-3-12(5-18-13)14(15,16)17/h3-5,10-11,21H,6-9H2,1-2H3/t10-,11-/m1/s1
• InChIKey: KFVXVYMVALWMED-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.129655
• LogD (pH = 7.4): -0.52003014
• Log P: 1.3901691
• 摩尔折射率: 76.4877 cm^3
• 极化性: 27.826042 Å^3
• 极化表面积: 39.6 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: 1.45
• LOG S: -1.64
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5