3-(4-methyl-1,3-thiazol-5-yl)-N-{1-oxaspiro[4.4]nonan-3-yl}propanamide

• ChemBase编号: 456600
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: n1c(c(sc1)CCC(=O)NC1CC2(OC1)CCCC2)C
• Canonical SMILES: O=C(NC1COC2(C1)CCCC2)CCc1scnc1C
• InChI: InChI=1S/C15H22N2O2S/c1-11-13(20-10-16-11)4-5-14(18)17-12-8-15(19-9-12)6-2-3-7-15/h10,12H,2-9H2,1H3,(H,17,18)
• InChIKey: LFKJAHSRJUTNMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{1-oxaspiro[4.4]nonan-3-yl}propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{1-oxaspiro[4.4]nonan-3-yl}propanamide
• 别名: 3-(4-methyl-1,3-thiazol-5-yl)-N-1-oxaspiro[4.4]non-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.257806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5742621
• LogD (pH = 7.4): 1.5745913
• Log P: 1.5745956
• 摩尔折射率: 78.3364 cm^3
• 极化性: 30.590303 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: 1.04
• LOG S: -2.23
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4