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

• ChemBase编号: 325862
• 分子式: C22H31ClN2O3
• 平均质量: 406.94614
• 单一同位素质量: 406.20232054
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNCc1oc(cc1)COC)(CO)C)CC
• Canonical SMILES: COCc1ccc(o1)CNC[C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)CC)(C)CO
• InChI: InChI=1S/C22H31ClN2O3/c1-4-25-21(16-5-7-18(23)8-6-16)17(11-22(25,2)15-26)12-24-13-19-9-10-20(28-19)14-27-3/h5-10,17,21,24,26H,4,11-15H2,1-3H3/t17-,21+,22+/m1/s1
• InChIKey: UFWOPXKBLKMBLM-WTNAPCKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.777398
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8696747
• LogD (pH = 7.4): 0.91792613
• Log P: 2.8673487
• 摩尔折射率: 113.1477 cm^3
• 极化性: 44.372734 Å^3
• 极化表面积: 57.87 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: 3.9
• LOG S: -3.25
• 极化表面积: 57.87 Å^2
• 可自由旋转的化学键: 7