1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 527545
• 分子式: C16H26N4O2S2
• 平均质量: 370.53324
• 单一同位素质量: 370.14971809
• SMILES: N1(C(=O)CSc2sc(nn2)C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C16H26N4O2S2/c1-12-17-18-16(24-12)23-11-15(22)20-8-13(14(9-20)10-21)7-19-5-3-2-4-6-19/h13-14,21H,2-11H2,1H3/t13-,14-/m1/s1
• InChIKey: ZUOZYWHIEQOFKQ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
• 别名: [(3R*,4R*)-1-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4373205
• LogD (pH = 7.4): -2.0234177
• Log P: -0.104505286
• 摩尔折射率: 99.9227 cm^3
• 极化性: 37.972965 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 1.26
• LOG S: -2.98
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6