N-{1-oxaspiro[4.4]nonan-3-yl}-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 726413
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: c1(nc(sc1)CCC)C(=O)NC1CC2(OC1)CCCC2
• Canonical SMILES: CCCc1scc(n1)C(=O)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C15H22N2O2S/c1-2-5-13-17-12(10-20-13)14(18)16-11-8-15(19-9-11)6-3-4-7-15/h10-11H,2-9H2,1H3,(H,16,18)
• InChIKey: WZTWTDNEWKCOOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-oxaspiro[4.4]nonan-3-yl}-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{1-oxaspiro[4.4]nonan-3-yl}-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-1-oxaspiro[4.4]non-3-yl-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.700318
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.540069
• LogD (pH = 7.4): 2.5400715
• Log P: 2.5400715
• 摩尔折射率: 78.451 cm^3
• 极化性: 30.396803 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.13
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4