2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 449291
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)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(nc1CC)C
• InChI: InChI=1S/C21H34N4O3/c1-4-19-20(6-5-16(2)22-19)28-15-21(27)25-12-17(18(13-25)14-26)11-24-9-7-23(3)8-10-24/h5-6,17-18,26H,4,7-15H2,1-3H3/t17-,18-/m1/s1
• InChIKey: MTJMDEQXOTYGOK-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone
• 别名: {(3R*,4R*)-1-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.388271
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.927246
• LogD (pH = 7.4): -1.5808437
• Log P: -0.41906342
• 摩尔折射率: 109.7953 cm^3
• 极化性: 42.84769 Å^3
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.24
• LOG S: -3.15
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 7