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

• ChemBase编号: 335166
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: [C@@H]1(N2CCN(c3ncccc3)CC2)[C@H](CN(C1)Cc1scc(C#CCO)c1)O
• Canonical SMILES: OCC#Cc1csc(c1)CN1C[C@@H]([C@H](C1)N1CCN(CC1)c1ccccn1)O
• InChI: InChI=1S/C21H26N4O2S/c26-11-3-4-17-12-18(28-16-17)13-23-14-19(20(27)15-23)24-7-9-25(10-8-24)21-5-1-2-6-22-21/h1-2,5-6,12,16,19-20,26-27H,7-11,13-15H2/t19-,20-/m0/s1
• InChIKey: QUJMXPVVKSPYOV-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-{[4-(3-hydroxy-1-propyn-1-yl)-2-thienyl]methyl}-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.834602
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2619805
• LogD (pH = 7.4): 0.861569
• Log P: 1.9255948
• 摩尔折射率: 110.3264 cm^3
• 极化性: 42.643158 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: 0.49
• LOG S: -2.97
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 6