2-(2-chlorophenyl)-1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 817677
• 分子式: C16H23ClN2O2
• 平均质量: 310.81902
• 单一同位素质量: 310.14480567
• SMILES: N1(C(=O)Cc2c(Cl)cccc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)Cc1ccccc1Cl
• InChI: InChI=1S/C16H23ClN2O2/c1-18(2)8-13-9-19(10-14(13)11-20)16(21)7-12-5-3-4-6-15(12)17/h3-6,13-14,20H,7-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: NTPXTDOVBMLZFH-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-chlorophenyl)-1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• 别名: {(3R*,4R*)-1-[(2-chlorophenyl)acetyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3837519
• LogD (pH = 7.4): -0.9010174
• Log P: 0.9096942
• 摩尔折射率: 85.6568 cm^3
• 极化性: 33.23877 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.31
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5