(3S,4S)-1-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase编号: 427345
• 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)Cc1sc(C#CCO)cc1)O
• Canonical SMILES: OCC#Cc1ccc(s1)CN1C[C@@H]([C@H](C1)N1CCN(CC1)c1ccccn1)O
• InChI: InChI=1S/C21H26N4O2S/c26-13-3-4-17-6-7-18(28-17)14-23-15-19(20(27)16-23)24-9-11-25(12-10-24)21-5-1-2-8-22-21/h1-2,5-8,19-20,26-27H,9-16H2/t19-,20-/m0/s1
• InChIKey: MFKQTEQXGJMUNE-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[5-(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-{[5-(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-{[5-(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: 13.78737
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0498713
• LogD (pH = 7.4): 1.0805316
• Log P: 2.0580342
• 摩尔折射率: 110.1105 cm^3
• 极化性: 42.65325 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: -3.06
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 6