[(3R,4R)-1-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 533588
• 分子式: C22H32N4OS
• 平均质量: 400.58068
• 单一同位素质量: 400.22968266
• SMILES: N1(c2nc3c(c(c2)C)ccc(c3)SC)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: CSc1ccc2c(c1)nc(cc2C)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• InChI: InChI=1S/C22H32N4OS/c1-16-10-22(23-21-11-19(28-3)4-5-20(16)21)26-13-17(18(14-26)15-27)12-25-8-6-24(2)7-9-25/h4-5,10-11,17-18,27H,6-9,12-15H2,1-3H3/t17-,18-/m1/s1
• InChIKey: BDZXGFMDQXMDKT-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[4-methyl-7-(methylthio)quinolin-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6986624
• LogD (pH = 7.4): 1.6643122
• Log P: 2.876406
• 摩尔折射率: 120.4424 cm^3
• 极化性: 47.22923 Å^3
• 极化表面积: 42.84 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: 0.28
• LOG S: -1.35
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5