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

• ChemBase编号: 392831
• 分子式: C24H33ClN2O2
• 平均质量: 416.98402
• 单一同位素质量: 416.22305599
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNCc1ccc(cc1)OCC)(CO)C)CC
• Canonical SMILES: CCOc1ccc(cc1)CNC[C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)CC)(C)CO
• InChI: InChI=1S/C24H33ClN2O2/c1-4-27-23(19-8-10-21(25)11-9-19)20(14-24(27,3)17-28)16-26-15-18-6-12-22(13-7-18)29-5-2/h6-13,20,23,26,28H,4-5,14-17H2,1-3H3/t20-,23+,24+/m1/s1
• InChIKey: QKAMSDWQVMJVDR-QDSKXPNFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.77741
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.95940846
• LogD (pH = 7.4): 1.3408661
• Log P: 4.2104607
• 摩尔折射率: 120.524 cm^3
• 极化性: 47.502228 Å^3
• 极化表面积: 44.73 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: 4
• 质子供体: 2
• Log P: 4.98
• LOG S: -4.12
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 6