2-(2,5-dimethylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 499006
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)Cc2c(ccc(c2)C)C)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)Cc1cc(C)ccc1C
• InChI: InChI=1S/C21H33N3O2/c1-16-4-5-17(2)18(10-16)11-21(26)24-13-19(20(14-24)15-25)12-23-8-6-22(3)7-9-23/h4-5,10,19-20,25H,6-9,11-15H2,1-3H3/t19-,20-/m1/s1
• InChIKey: GREVENYTOGFJBK-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,5-dimethylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone
• 别名: {(3R*,4R*)-1-[(2,5-dimethylphenyl)acetyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.713621
• LogD (pH = 7.4): 0.035209626
• Log P: 1.1796118
• 摩尔折射率: 106.9845 cm^3
• 极化性: 41.22111 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.38
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5