[(3R,4S)-1-{[2-(difluoromethoxy)phenyl]methyl}-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 451077
• 分子式: C20H31F2N3O2
• 平均质量: 383.4758464
• 单一同位素质量: 383.23843369
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC)Cc1c(OC(F)F)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C20H31F2N3O2/c1-2-23-7-9-24(10-8-23)12-17-13-25(14-18(17)15-26)11-16-5-3-4-6-19(16)27-20(21)22/h3-6,17-18,20,26H,2,7-15H2,1H3/t17-,18-/m1/s1
• InChIKey: CRPBQIOHWPXFEP-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-{[2-(difluoromethoxy)phenyl]methyl}-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-{[2-(difluoromethoxy)phenyl]methyl}-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-[2-(difluoromethoxy)benzyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5466502
• LogD (pH = 7.4): -0.14440875
• Log P: 1.941903
• 摩尔折射率: 103.7423 cm^3
• 极化性: 39.932854 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.56
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8