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

• ChemBase编号: 396164
• 分子式: C20H29F2N3O2
• 平均质量: 381.4599664
• 单一同位素质量: 381.22278362
• SMILES: N1(C(=O)CCc2c(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)CCc1ccc(cc1F)F
• InChI: InChI=1S/C20H29F2N3O2/c1-23-6-8-24(9-7-23)11-16-12-25(13-17(16)14-26)20(27)5-3-15-2-4-18(21)10-19(15)22/h2,4,10,16-17,26H,3,5-9,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: JFERHYWNRZNPON-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0104914
• LogD (pH = 7.4): -0.26166067
• Log P: 0.88274163
• 摩尔折射率: 101.9359 cm^3
• 极化性: 38.89583 Å^3
• 极化表面积: 47.02 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: 0.38
• LOG S: -2.31
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6