3-[(dimethylamino)methyl]-1-{[3-(4-methoxyphenoxy)phenyl]methyl}pyrrolidin-3-ol

• ChemBase编号: 520648
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C1(CN(Cc2cc(Oc3ccc(cc3)OC)ccc2)CC1)(CN(C)C)O
• Canonical SMILES: COc1ccc(cc1)Oc1cccc(c1)CN1CCC(C1)(O)CN(C)C
• InChI: InChI=1S/C21H28N2O3/c1-22(2)15-21(24)11-12-23(16-21)14-17-5-4-6-20(13-17)26-19-9-7-18(25-3)8-10-19/h4-10,13,24H,11-12,14-16H2,1-3H3
• InChIKey: ALFLTLBMSZUBNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-{[3-(4-methoxyphenoxy)phenyl]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-{[3-(4-methoxyphenoxy)phenyl]methyl}pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[3-(4-methoxyphenoxy)benzyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.002686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2955825
• LogD (pH = 7.4): 0.27462238
• Log P: 2.4577715
• 摩尔折射率: 104.0723 cm^3
• 极化性: 40.852016 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.89
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7