[(3R,4S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 368868
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C21H35N3O2/c1-16-17(2)21(26-4)6-5-18(16)11-24-13-19(20(14-24)15-25)12-23-9-7-22(3)8-10-23/h5-6,19-20,25H,7-15H2,1-4H3/t19-,20-/m1/s1
• InChIKey: DHRMHYWYIAMZNT-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-(4-methoxy-2,3-dimethylbenzyl)-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): -4.2168717
• LogD (pH = 7.4): -1.2074653
• Log P: 1.6851796
• 摩尔折射率: 109.0672 cm^3
• 极化性: 42.222317 Å^3
• 极化表面积: 39.18 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: 0.88
• LOG S: -1.58
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6