[(3R,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 680838
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C20H33N3O3/c1-21-4-6-22(7-5-21)12-17-13-23(14-18(17)15-24)11-16-8-19(25-2)10-20(9-16)26-3/h8-10,17-18,24H,4-7,11-15H2,1-3H3/t17-,18-/m1/s1
• InChIKey: CWLWYCKNSSTORI-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-(3,5-dimethoxybenzyl)-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): -5.082943
• LogD (pH = 7.4): -1.7476461
• Log P: 0.5006655
• 摩尔折射率: 105.448 cm^3
• 极化性: 41.200188 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.25
• LOG S: -0.63
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 7