4-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one

• ChemBase编号: 761578
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: C1(C(=O)N2CCN(C(=O)c3sccc3)CC2)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)N1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C19H24N2O4S/c22-16-13-14(19(25-16)6-2-1-3-7-19)17(23)20-8-10-21(11-9-20)18(24)15-5-4-12-26-15/h4-5,12,14H,1-3,6-11,13H2
• InChIKey: IBYJKICOXTYAMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.24652
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7327217
• LogD (pH = 7.4): 1.7327218
• Log P: 1.7327218
• 摩尔折射率: 96.7951 cm^3
• 极化性: 37.489338 Å^3
• 极化表面积: 66.92 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: 0.99
• LOG S: -2.79
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2