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

• ChemBase编号: 649675
• 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)Cc1cc(c2oc(cc2)C)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C23H33N3O2/c1-18-6-7-23(28-18)20-5-3-4-19(12-20)13-26-15-21(22(16-26)17-27)14-25-10-8-24(2)9-11-25/h3-7,12,21-22,27H,8-11,13-17H2,1-2H3/t21-,22-/m1/s1
• InChIKey: FORUNHNKGZLQFI-FGZHOGPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.134609
• LogD (pH = 7.4): -1.0327731
• Log P: 1.7230414
• 摩尔折射率: 115.1984 cm^3
• 极化性: 45.78603 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