[(3R,4S)-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 738081
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1cnc(nc1)c1occc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C20H29N5O2/c1-23-4-6-24(7-5-23)12-17-13-25(14-18(17)15-26)11-16-9-21-20(22-10-16)19-3-2-8-27-19/h2-3,8-10,17-18,26H,4-7,11-15H2,1H3/t17-,18-/m1/s1
• InChIKey: JLUNDUXZVRZSEU-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-{[2-(2-furyl)pyrimidin-5-yl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.2374387
• LogD (pH = 7.4): -1.7999012
• Log P: 0.32014707
• 摩尔折射率: 116.9879 cm^3
• 极化性: 41.531715 Å^3
• 极化表面积: 68.87 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: 7
• 质子供体: 1
• Log P: -1.07
• LOG S: 0.01
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 6