4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one

• ChemBase编号: 848106
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: C1(C(=O)N2CCN(c3nccs3)CC2)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)N1CCN(CC1)c1nccs1
• InChI: InChI=1S/C17H23N3O3S/c21-14-12-13(17(23-14)4-2-1-3-5-17)15(22)19-7-9-20(10-8-19)16-18-6-11-24-16/h6,11,13H,1-5,7-10,12H2
• InChIKey: GYIWKNVVHOODDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one
• IUPAC传统名: 4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one
• 别名: 4-{[4-(1,3-thiazol-2-yl)piperazin-1-yl]carbonyl}-1-oxaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 18.246527
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9711927
• LogD (pH = 7.4): 1.9729127
• Log P: 1.9729346
• 摩尔折射率: 90.1437 cm^3
• 极化性: 34.887012 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.21
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2