(3S,4S)-1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 618973
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: [C@@H]1(N2CCN(CC2)C)[C@H](CN(C1)Cc1ccc(C#CC(O)(C)C)cc1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C21H31N3O2/c1-21(2,26)9-8-17-4-6-18(7-5-17)14-23-15-19(20(25)16-23)24-12-10-22(3)11-13-24/h4-7,19-20,25-26H,10-16H2,1-3H3/t19-,20-/m0/s1
• InChIKey: IHZMVTPUZHQGJT-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.588958
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3654563
• LogD (pH = 7.4): -0.123862945
• Log P: 1.4419597
• 摩尔折射率: 103.8384 cm^3
• 极化性: 41.208267 Å^3
• 极化表面积: 50.18 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: 5
• 质子供体: 2
• Log P: 0.38
• LOG S: -1.12
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 5