[(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(quinoline-6-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 649127
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)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(c1)cccn2
• InChI: InChI=1S/C21H28N4O2/c1-23-7-9-24(10-8-23)12-18-13-25(14-19(18)15-26)21(27)17-4-5-20-16(11-17)3-2-6-22-20/h2-6,11,18-19,26H,7-10,12-15H2,1H3/t18-,19-/m1/s1
• InChIKey: JLXIHXZSBTYFAU-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(quinoline-6-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(quinoline-6-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-(quinolin-6-ylcarbonyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5666165
• LogD (pH = 7.4): -0.8036158
• Log P: 0.33025834
• 摩尔折射率: 106.772 cm^3
• 极化性: 42.255478 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: -1.36
• LOG S: -2.04
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4