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

• ChemBase编号: 450982
• 分子式: C23H39N3O2
• 平均质量: 389.57466
• 单一同位素质量: 389.3042275
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1cc(c(cc1C)OC)C(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1cc(C(C)C)c(cc1C)OC
• InChI: InChI=1S/C23H39N3O2/c1-17(2)22-11-19(18(3)10-23(22)28-5)12-26-14-20(21(15-26)16-27)13-25-8-6-24(4)7-9-25/h10-11,17,20-21,27H,6-9,12-16H2,1-5H3/t20-,21-/m1/s1
• InChIKey: PLMPOFCRJWRKCO-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(5-isopropyl-4-methoxy-2-methylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-(5-isopropyl-4-methoxy-2-methylbenzyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.450533
• LogD (pH = 7.4): -0.36958385
• Log P: 2.4167674
• 摩尔折射率: 118.2168 cm^3
• 极化性: 45.90935 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.53
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7