[(3R,4R)-1-[(3-chloro-4-methoxyphenyl)methyl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 468891
• 分子式: C17H27ClN2O2
• 平均质量: 326.86148
• 单一同位素质量: 326.17610579
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CC)C)Cc1cc(c(cc1)OC)Cl
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc(c(c1)Cl)OC)C
• InChI: InChI=1S/C17H27ClN2O2/c1-4-19(2)9-14-10-20(11-15(14)12-21)8-13-5-6-17(22-3)16(18)7-13/h5-7,14-15,21H,4,8-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: SIRGWGRMQHJXNJ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(3-chloro-4-methoxyphenyl)methyl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(3-chloro-4-methoxyphenyl)methyl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(3-chloro-4-methoxybenzyl)-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.799827
• LogD (pH = 7.4): -0.75663984
• Log P: 1.7720698
• 摩尔折射率: 92.4881 cm^3
• 极化性: 36.083843 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.17
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7