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

• ChemBase编号: 735298
• 分子式: C16H22F3N3O
• 平均质量: 329.3605896
• 单一同位素质量: 329.171497
• SMILES: N1(c2cc(C(F)(F)F)ccn2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H22F3N3O/c17-16(18,19)14-3-4-20-15(7-14)22-9-12(13(10-22)11-23)8-21-5-1-2-6-21/h3-4,7,12-13,23H,1-2,5-6,8-11H2/t12-,13-/m1/s1
• InChIKey: CCBPSKNRPQQDDA-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(pyrrolidin-1-ylmethyl)-1-[4-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(pyrrolidin-1-ylmethyl)-1-[4-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(pyrrolidin-1-ylmethyl)-1-[4-(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): -2.0612013
• LogD (pH = 7.4): -0.26921332
• Log P: 1.7959666
• 摩尔折射率: 84.0287 cm^3
• 极化性: 30.757088 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: 1.82
• LOG S: -2.15
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5