[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methanol

• ChemBase编号: 745137
• 分子式: C19H29F3N4O
• 平均质量: 386.4549696
• 单一同位素质量: 386.22934623
• SMILES: N1(c2nc(cc(C(F)(F)F)c2)C)C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)c1nc(C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C19H29F3N4O/c1-3-24-4-6-25(7-5-24)10-15-11-26(12-16(15)13-27)18-9-17(19(20,21)22)8-14(2)23-18/h8-9,15-16,27H,3-7,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: ZBGZCEXBQLRLRR-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4802887
• LogD (pH = 7.4): 0.34406033
• Log P: 1.7254668
• 摩尔折射率: 101.8779 cm^3
• 极化性: 37.67896 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.24
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6