1-[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 556448
• 分子式: C14H22N4O2S2
• 平均质量: 342.48008
• 单一同位素质量: 342.11841796
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCCCC1)C(=O)CSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCC(=O)N1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C14H22N4O2S2/c1-10-15-16-14(22-10)21-9-13(20)18-7-11(12(19)8-18)17-5-3-2-4-6-17/h11-12,19H,2-9H2,1H3/t11-,12-/m0/s1
• InChIKey: FPBCNDAJXFKAAT-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.165733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.226736
• LogD (pH = 7.4): -0.48146605
• Log P: 0.11780054
• 摩尔折射率: 89.7347 cm^3
• 极化性: 34.310425 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.35
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4