(3S,4S)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 561885
• 分子式: C18H28ClN3O3
• 平均质量: 369.88622
• 单一同位素质量: 369.18191945
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN1C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: COc1cc(Cl)cc(c1OC)CN1C[C@@H]([C@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C18H28ClN3O3/c1-20-4-6-22(7-5-20)15-11-21(12-16(15)23)10-13-8-14(19)9-17(24-2)18(13)25-3/h8-9,15-16,23H,4-7,10-12H2,1-3H3/t15-,16-/m0/s1
• InChIKey: APVJLFTTZUADLN-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(5-chloro-2,3-dimethoxybenzyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184796
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3726356
• LogD (pH = 7.4): 0.39312378
• Log P: 1.327016
• 摩尔折射率: 100.0648 cm^3
• 极化性: 39.392696 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.23
• LOG S: -1.08
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 5