1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one

• ChemBase编号: 353958
• 分子式: C18H23N3O2S2
• 平均质量: 377.52412
• 单一同位素质量: 377.12316899
• SMILES: c12=NCCCn1c(CC(=O)N1C[C@H]([C@H](c3c(ccs3)C)CC1)O)cs2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)Cc1csc2=NCCCn12
• InChI: InChI=1S/C18H23N3O2S2/c1-12-4-8-24-17(12)14-3-7-20(10-15(14)22)16(23)9-13-11-25-18-19-5-2-6-21(13)18/h4,8,11,14-15,22H,2-3,5-7,9-10H2,1H3/t14-,15-/m1/s1
• InChIKey: JGBOFWGCSAEVQP-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethanone
• 别名: (3S*,4R*)-1-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylacetyl)-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.362295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.096495636
• LogD (pH = 7.4): 1.2617775
• Log P: 1.3511369
• 摩尔折射率: 103.6029 cm^3
• 极化性: 39.05855 Å^3
• 极化表面积: 56.14 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: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.87
• 极化表面积: 56.14 Å^2
• 可自由旋转的化学键: 3