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

• ChemBase编号: 685246
• 分子式: C21H29ClN2O3
• 平均质量: 392.91956
• 单一同位素质量: 392.18667048
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNCc1oc(cc1)CO)(CO)C)CC
• Canonical SMILES: OCc1ccc(o1)CNC[C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)CC)(C)CO
• InChI: InChI=1S/C21H29ClN2O3/c1-3-24-20(15-4-6-17(22)7-5-15)16(10-21(24,2)14-26)11-23-12-18-8-9-19(13-25)27-18/h4-9,16,20,23,25-26H,3,10-14H2,1-2H3/t16-,20+,21+/m1/s1
• InChIKey: HTFJZRGUKAMCOD-CZAAIQMYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.689161
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5129716
• LogD (pH = 7.4): 0.27463204
• Log P: 2.2242222
• 摩尔折射率: 108.3965 cm^3
• 极化性: 42.46089 Å^3
• 极化表面积: 68.87 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: 5
• 质子供体: 3
• Log P: 3.08
• LOG S: -2.75
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 7