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

• ChemBase编号: 854721
• 分子式: C17H27N3O2S2
• 平均质量: 369.54518
• 单一同位素质量: 369.15446912
• SMILES: N1(C(=O)CSc2nc(cs2)C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)CSc1scc(n1)C
• InChI: InChI=1S/C17H27N3O2S2/c1-13-11-23-17(18-13)24-12-16(22)20-8-14(15(9-20)10-21)7-19-5-3-2-4-6-19/h11,14-15,21H,2-10,12H2,1H3/t14-,15-/m1/s1
• InChIKey: QAYBOTUICSCJIH-HUUCEWRRSA-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-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
• 别名: [(3R*,4R*)-1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5453062
• LogD (pH = 7.4): -1.131366
• Log P: 0.7875469
• 摩尔折射率: 99.9507 cm^3
• 极化性: 38.800938 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.7
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6