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

• ChemBase编号: 732713
• 分子式: C20H29F3N2O
• 平均质量: 370.4522696
• 单一同位素质量: 370.22319822
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H29F3N2O/c21-20(22,23)19-7-5-6-16(10-19)11-25-13-17(18(14-25)15-26)12-24-8-3-1-2-4-9-24/h5-7,10,17-18,26H,1-4,8-9,11-15H2/t17-,18-/m1/s1
• InChIKey: NTIYBZIDPNMTQZ-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5861659
• LogD (pH = 7.4): 0.16454677
• Log P: 3.1416717
• 摩尔折射率: 99.1882 cm^3
• 极化性: 37.4386 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.55
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6