3-({[(2R,3R,5S)-2-(4-chlorophenyl)-1-ethyl-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]methyl}amino)-2,2-dimethylpropan-1-ol

• ChemBase编号: 520457
• 分子式: C20H33ClN2O2
• 平均质量: 368.94122
• 单一同位素质量: 368.22305599
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNCC(CO)(C)C)(CO)C)CC
• Canonical SMILES: CCN1[C@H]([C@H](C[C@@]1(C)CO)CNCC(CO)(C)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H33ClN2O2/c1-5-23-18(15-6-8-17(21)9-7-15)16(10-20(23,4)14-25)11-22-12-19(2,3)13-24/h6-9,16,18,22,24-25H,5,10-14H2,1-4H3/t16-,18+,20+/m1/s1
• InChIKey: SNNPNYMVEPMAJS-KPFFTGBYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2R,3R,5S)-2-(4-chlorophenyl)-1-ethyl-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]methyl}amino)-2,2-dimethylpropan-1-ol
• IUPAC传统名: 3-({[(2R,3R,5S)-2-(4-chlorophenyl)-1-ethyl-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]methyl}amino)-2,2-dimethylpropan-1-ol
• 别名: 3-({[(2R*,3R*,5S*)-2-(4-chlorophenyl)-1-ethyl-5-(hydroxymethyl)-5-methyl-3-pyrrolidinyl]methyl}amino)-2,2-dimethyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.6047325
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5387712
• LogD (pH = 7.4): -0.36255935
• Log P: 2.6283839
• 摩尔折射率: 104.6166 cm^3
• 极化性: 41.52985 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.61
• LOG S: -2.38
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7