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

• ChemBase编号: 500015
• 分子式: C15H21F3N4O
• 平均质量: 330.3486496
• 单一同位素质量: 330.16674597
• SMILES: N1(c2nc(C(F)(F)F)ccn2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C15H21F3N4O/c16-15(17,18)13-3-4-19-14(20-13)22-8-11(12(9-22)10-23)7-21-5-1-2-6-21/h3-4,11-12,23H,1-2,5-10H2/t11-,12-/m1/s1
• InChIKey: DJSDHMPBQKPKPT-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7792926
• LogD (pH = 7.4): -0.3782644
• Log P: 1.5603075
• 摩尔折射率: 82.1104 cm^3
• 极化性: 29.943098 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.05
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5