[(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 466936
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)c2nc3c(cc2)cccc3)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H28N4O2/c1-23-8-10-24(11-9-23)12-17-13-25(14-18(17)15-26)21(27)20-7-6-16-4-2-3-5-19(16)22-20/h2-7,17-18,26H,8-15H2,1H3/t17-,18-/m1/s1
• InChIKey: IXSAQTBHUBQFSF-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-(quinolin-2-ylcarbonyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1451445
• LogD (pH = 7.4): -0.38970268
• Log P: 0.7161087
• 摩尔折射率: 106.4 cm^3
• 极化性: 42.263107 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.0
• LOG S: -2.34
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4