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

• ChemBase编号: 528549
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: N1(Cc2c(c(c(cc2)OC)C)OC)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C21H35N3O3/c1-16-20(26-3)6-5-17(21(16)27-4)11-24-13-18(19(14-24)15-25)12-23-9-7-22(2)8-10-23/h5-6,18-19,25H,7-15H2,1-4H3/t18-,19-/m1/s1
• InChIKey: DSJPFDYBYOXOAE-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-(2,4-dimethoxy-3-methylbenzyl)-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): -4.5703034
• LogD (pH = 7.4): -1.2361252
• Log P: 1.0140868
• 摩尔折射率: 110.4892 cm^3
• 极化性: 42.96717 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: 0.21
• LOG S: -1.12
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 7