[(3R,4R)-4-(azepan-1-ylmethyl)-1-{[4-(difluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 348185
• 分子式: C20H30F2N2O2
• 平均质量: 368.4612064
• 单一同位素质量: 368.22753465
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCCC1)Cc1ccc(OC(F)F)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)Cc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C20H30F2N2O2/c21-20(22)26-19-7-5-16(6-8-19)11-24-13-17(18(14-24)15-25)12-23-9-3-1-2-4-10-23/h5-8,17-18,20,25H,1-4,9-15H2/t17-,18-/m1/s1
• InChIKey: SNVQIGBYLZOBEF-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3242967
• LogD (pH = 7.4): -0.17478876
• Log P: 3.0329103
• 摩尔折射率: 99.6866 cm^3
• 极化性: 38.4032 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.418184

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.12
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7