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

• ChemBase编号: 454873
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: N1(C(=O)CSc2c(C)cccc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)CSc1ccccc1C
• InChI: InChI=1S/C20H31N3O2S/c1-16-5-3-4-6-19(16)26-15-20(25)23-12-17(18(13-23)14-24)11-22-9-7-21(2)8-10-22/h3-6,17-18,24H,7-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: CMWMKXFZZUGKSZ-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.069924
• LogD (pH = 7.4): -0.32109344
• Log P: 0.8233087
• 摩尔折射率: 109.6268 cm^3
• 极化性: 42.502277 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: 0.66
• LOG S: -2.52
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6