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

• ChemBase编号: 781382
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(=O)COc2cc(c(cc2)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)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H33N3O3/c1-16-4-5-20(10-17(16)2)27-15-21(26)24-12-18(19(13-24)14-25)11-23-8-6-22(3)7-9-23/h4-5,10,18-19,25H,6-9,11-15H2,1-3H3/t18-,19-/m1/s1
• InChIKey: PWPQQTSLPPPWFZ-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.388468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0310571
• LogD (pH = 7.4): -0.28222638
• Log P: 0.8621756
• 摩尔折射率: 108.2247 cm^3
• 极化性: 41.897038 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: 0.28
• LOG S: -3.49
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6