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

• ChemBase编号: 439558
• 分子式: C16H22ClFN2O3
• 平均质量: 344.8088832
• 单一同位素质量: 344.13029847
• SMILES: N1(C(=O)COc2cc(c(cc2)F)Cl)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)COc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C16H22ClFN2O3/c1-19(2)6-11-7-20(8-12(11)9-21)16(22)10-23-13-3-4-15(18)14(17)5-13/h3-5,11-12,21H,6-10H2,1-2H3/t11-,12-/m1/s1
• InChIKey: POPBDYJWPZPGFF-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.388467
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.558486
• LogD (pH = 7.4): -1.0757513
• Log P: 0.73495984
• 摩尔折射率: 87.1134 cm^3
• 极化性: 33.695084 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.65
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6