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

• ChemBase编号: 637231
• 分子式: C16H22F2N2O3
• 平均质量: 328.3542864
• 单一同位素质量: 328.15984901
• SMILES: N1(C(=O)COc2c(cc(cc2)F)F)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(cc1F)F
• InChI: InChI=1S/C16H22F2N2O3/c1-19(2)6-11-7-20(8-12(11)9-21)16(22)10-23-15-4-3-13(17)5-14(15)18/h3-5,11-12,21H,6-10H2,1-2H3/t11-,12-/m1/s1
• InChIKey: FLDAYKRKKQKYCL-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.388156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0198286
• LogD (pH = 7.4): -1.5370941
• Log P: 0.27361712
• 摩尔折射率: 82.525 cm^3
• 极化性: 31.49128 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: 0.2
• LOG S: -3.08
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6