(3S,4S)-1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase编号: 741679
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: [C@@H]1(N2CCN(c3ncccc3)CC2)[C@H](CN(C1)Cc1ccc(C#CC(O)(C)C)cc1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C25H32N4O2/c1-25(2,31)11-10-20-6-8-21(9-7-20)17-27-18-22(23(30)19-27)28-13-15-29(16-14-28)24-5-3-4-12-26-24/h3-9,12,22-23,30-31H,13-19H2,1-2H3/t22-,23-/m0/s1
• InChIKey: ODYUAFVNVRILHG-GOTSBHOMSA-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-(pyridin-2-yl)piperazin-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-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.588955
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.57424456
• LogD (pH = 7.4): 1.5273793
• Log P: 2.709865
• 摩尔折射率: 122.4935 cm^3
• 极化性: 47.673603 Å^3
• 极化表面积: 63.07 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: 2
• Log P: 1.55
• LOG S: -4.42
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 6