[(2S,4R,5R)-5-(4-chlorophenyl)-4-({[(2,6-dimethoxyphenyl)methyl]amino}methyl)-1-ethyl-2-methylpyrrolidin-2-yl]methanol

• ChemBase编号: 506714
• 分子式: C24H33ClN2O3
• 平均质量: 432.98342
• 单一同位素质量: 432.21797061
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNCc1c(OC)cccc1OC)(CO)C)CC
• Canonical SMILES: CCN1[C@H]([C@H](C[C@@]1(C)CO)CNCc1c(OC)cccc1OC)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H33ClN2O3/c1-5-27-23(17-9-11-19(25)12-10-17)18(13-24(27,2)16-28)14-26-15-20-21(29-3)7-6-8-22(20)30-4/h6-12,18,23,26,28H,5,13-16H2,1-4H3/t18-,23+,24+/m1/s1
• InChIKey: MNNQNCHEJVAVJS-DKLXNKCPSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R,5R)-5-(4-chlorophenyl)-4-({[(2,6-dimethoxyphenyl)methyl]amino}methyl)-1-ethyl-2-methylpyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R,5R)-5-(4-chlorophenyl)-4-({[(2,6-dimethoxyphenyl)methyl]amino}methyl)-1-ethyl-2-methylpyrrolidin-2-yl]methanol
• 别名: ((2S*,4R*,5R*)-5-(4-chlorophenyl)-4-{[(2,6-dimethoxybenzyl)amino]methyl}-1-ethyl-2-methyl-2-pyrrolidinyl)methanol

理论计算性质

JChem

• Acid pKa: 14.7774
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1815286
• LogD (pH = 7.4): 1.6028724
• Log P: 3.6959815
• 摩尔折射率: 122.2386 cm^3
• 极化性: 48.171165 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.95
• LOG S: -3.69
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 6