2-(3,4-dichlorophenyl)-1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 752852
• 分子式: C15H20Cl2N2O2
• 平均质量: 331.2375
• 单一同位素质量: 330.09018325
• SMILES: N1(C(=O)Cc2cc(c(cc2)Cl)Cl)CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)Cc1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C15H20Cl2N2O2/c1-18(2)9-15(21)5-6-19(10-15)14(20)8-11-3-4-12(16)13(17)7-11/h3-4,7,21H,5-6,8-10H2,1-2H3
• InChIKey: JDIBZUZLQUPZRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3,4-dichlorophenyl)-1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}ethanone
• 别名: 1-[(3,4-dichlorophenyl)acetyl]-3-[(dimethylamino)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.983334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5360141
• LogD (pH = 7.4): 0.061894044
• Log P: 1.660006
• 摩尔折射率: 85.3584 cm^3
• 极化性: 33.330605 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.86
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4