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

• ChemBase编号: 332782
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1oc(cc1)c1ccc(cc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1ccc(o1)c1ccc(cc1)C
• InChI: InChI=1S/C23H33N3O2/c1-18-3-5-19(6-4-18)23-8-7-22(28-23)16-26-14-20(21(15-26)17-27)13-25-11-9-24(2)10-12-25/h3-8,20-21,27H,9-17H2,1-2H3/t20-,21-/m1/s1
• InChIKey: AFVVBKSEOZYHMT-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.885041
• LogD (pH = 7.4): -0.7461917
• Log P: 1.9569025
• 摩尔折射率: 114.9674 cm^3
• 极化性: 45.78689 Å^3
• 极化表面积: 43.09 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: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.33
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 6