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

• ChemBase编号: 475867
• 分子式: C23H31ClN2O2
• 平均质量: 402.95744
• 单一同位素质量: 402.20740592
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNCc1cc(OC)ccc1)(CO)C)CC
• Canonical SMILES: COc1cccc(c1)CNC[C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)CC)(C)CO
• InChI: InChI=1S/C23H31ClN2O2/c1-4-26-22(18-8-10-20(24)11-9-18)19(13-23(26,2)16-27)15-25-14-17-6-5-7-21(12-17)28-3/h5-12,19,22,25,27H,4,13-16H2,1-3H3/t19-,22+,23+/m1/s1
• InChIKey: MLZITIBRVMCTCQ-OIBXWCBGSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R,5R)-5-(4-chlorophenyl)-1-ethyl-4-({[(3-methoxyphenyl)methyl]amino}methyl)-2-methylpyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R,5R)-5-(4-chlorophenyl)-1-ethyl-4-({[(3-methoxyphenyl)methyl]amino}methyl)-2-methylpyrrolidin-2-yl]methanol
• 别名: ((2S*,4R*,5R*)-5-(4-chlorophenyl)-1-ethyl-4-{[(3-methoxybenzyl)amino]methyl}-2-methyl-2-pyrrolidinyl)methanol

理论计算性质

JChem

• Acid pKa: 14.777408
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2937088
• LogD (pH = 7.4): 1.0416409
• Log P: 3.853653
• 摩尔折射率: 115.7754 cm^3
• 极化性: 45.658695 Å^3
• 极化表面积: 44.73 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: 2
• Log P: 4.87
• LOG S: -3.5
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 6