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

• ChemBase编号: 379991
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• InChI: InChI=1S/C20H31N3O2S/c1-21-7-9-22(10-8-21)12-17-13-23(14-18(17)15-24)20(25)11-16-3-5-19(26-2)6-4-16/h3-6,17-18,24H,7-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: REZVPKSPJUEPOL-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-[4-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethanone
• 别名: ((3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[4-(methylthio)phenyl]acetyl}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): -2.1122468
• LogD (pH = 7.4): -0.36341602
• Log P: 0.7809862
• 摩尔折射率: 109.661 cm^3
• 极化性: 42.57397 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: 0.21
• LOG S: -3.44
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6