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

• ChemBase编号: 500331
• 分子式: C19H27F2N3O3
• 平均质量: 383.4327864
• 单一同位素质量: 383.20204818
• SMILES: N1(C(=O)COc2c(cc(cc2)F)F)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)COc1ccc(cc1F)F
• InChI: InChI=1S/C19H27F2N3O3/c1-22-4-6-23(7-5-22)9-14-10-24(11-15(14)12-25)19(26)13-27-18-3-2-16(20)8-17(18)21/h2-3,8,14-15,25H,4-7,9-13H2,1H3/t14-,15-/m1/s1
• InChIKey: AXWKCMPREOAIDZ-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.388155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.772496
• LogD (pH = 7.4): -1.0236653
• Log P: 0.1207367
• 摩尔折射率: 98.5751 cm^3
• 极化性: 37.786304 Å^3
• 极化表面积: 56.25 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: 5
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.9
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6