1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one

• ChemBase编号: 656780
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: c12=NCCCn1c(CC(=O)N1C[C@H]([C@@](CC1)(O)CC)O)cs2
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)Cc1csc2=NCCCn12
• InChI: InChI=1S/C15H23N3O3S/c1-2-15(21)4-7-17(9-12(15)19)13(20)8-11-10-22-14-16-5-3-6-18(11)14/h10,12,19,21H,2-9H2,1H3/t12-,15-/m1/s1
• InChIKey: HMYXNEPSNCHVFH-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethanone
• 别名: (3R*,4R*)-1-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylacetyl)-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381902
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1731825
• LogD (pH = 7.4): -1.007901
• Log P: -0.9185412
• 摩尔折射率: 87.5301 cm^3
• 极化性: 33.37594 Å^3
• 极化表面积: 76.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.07
• LOG S: -2.94
• 极化表面积: 76.37 Å^2
• 可自由旋转的化学键: 3