[(3R,4R)-1-(2-chlorobenzoyl)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 576529
• 分子式: C18H28ClN3O2
• 平均质量: 353.88682
• 单一同位素质量: 353.18700483
• SMILES: N1(C(=O)c2c(Cl)cccc2)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C18H28ClN3O2/c1-20(2)8-9-21(3)10-14-11-22(12-15(14)13-23)18(24)16-6-4-5-7-17(16)19/h4-7,14-15,23H,8-13H2,1-3H3/t14-,15-/m1/s1
• InChIKey: WWBHEKUOSJBSGH-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7291684
• LogD (pH = 7.4): -1.1133581
• Log P: 0.94817334
• 摩尔折射率: 99.6245 cm^3
• 极化性: 38.246906 Å^3
• 极化表面积: 47.02 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: 0.74
• LOG S: -2.41
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7