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

• ChemBase编号: 716824
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: N1(C(=O)Cc2cc(c(cc2)OC)OC)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H33N3O4/c1-22-6-8-23(9-7-22)12-17-13-24(14-18(17)15-25)21(26)11-16-4-5-19(27-2)20(10-16)28-3/h4-5,10,17-18,25H,6-9,11-15H2,1-3H3/t17-,18-/m1/s1
• InChIKey: OQEARFYFTAXASQ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone
• 别名: {(3R*,4R*)-1-[(3,4-dimethoxyphenyl)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: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0558064
• LogD (pH = 7.4): -1.3069757
• Log P: -0.16257346
• 摩尔折射率: 109.8285 cm^3
• 极化性: 42.73246 Å^3
• 极化表面积: 65.48 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: -0.54
• LOG S: -2.9
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 7