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

• ChemBase编号: 516919
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1cc(N2CCOCC2)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C22H36N4O2/c1-23-5-7-24(8-6-23)15-20-16-25(17-21(20)18-27)14-19-3-2-4-22(13-19)26-9-11-28-12-10-26/h2-4,13,20-21,27H,5-12,14-18H2,1H3/t20-,21-/m1/s1
• InChIKey: PPEWFCYXSOYGKE-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.18289
• LogD (pH = 7.4): -2.1412864
• Log P: 0.70555145
• 摩尔折射率: 116.0247 cm^3
• 极化性: 44.638 Å^3
• 极化表面积: 42.42 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: -0.82
• LOG S: -0.32
• 极化表面积: 42.42 Å^2
• 可自由旋转的化学键: 6