[(3R,4R)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 742398
• 分子式: C17H27ClN2O3
• 平均质量: 342.86088
• 单一同位素质量: 342.17102041
• SMILES: N1(Cc2c(c(c(cc2)OC)OC)Cl)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1ccc(c(c1Cl)OC)OC
• InChI: InChI=1S/C17H27ClN2O3/c1-19(2)7-13-9-20(10-14(13)11-21)8-12-5-6-15(22-3)17(23-4)16(12)18/h5-6,13-14,21H,7-11H2,1-4H3/t13-,14-/m1/s1
• InChIKey: HQVXYXDGVLXTRE-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(2-chloro-3,4-dimethoxybenzyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.04989
• LogD (pH = 7.4): -0.9877574
• Log P: 1.2575907
• 摩尔折射率: 94.2027 cm^3
• 极化性: 36.778522 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.88
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7