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

• ChemBase编号: 380912
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• InChI: InChI=1S/C21H35N3O3/c1-22-6-8-23(9-7-22)12-19-13-24(14-20(19)15-25)11-17-4-5-21(27-3)18(10-17)16-26-2/h4-5,10,19-20,25H,6-9,11-16H2,1-3H3/t19-,20-/m1/s1
• InChIKey: MLWHDXSIPYZOEQ-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-[4-methoxy-3-(methoxymethyl)benzyl]-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): -5.1427217
• LogD (pH = 7.4): -1.8577666
• Log P: 0.5341135
• 摩尔折射率: 110.5519 cm^3
• 极化性: 43.052895 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.31
• LOG S: -0.68
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8