8-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 834085
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(nc(c(o1)C)CN1CCC2(CC(=O)NC2)CC1)c1c(ccs1)C
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C18H23N3O2S/c1-12-3-8-24-16(12)17-20-14(13(2)23-17)10-21-6-4-18(5-7-21)9-15(22)19-11-18/h3,8H,4-7,9-11H2,1-2H3,(H,19,22)
• InChIKey: KIOXJSSQQOVSRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.291769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5069112
• LogD (pH = 7.4): 1.1968626
• Log P: 1.6692054
• 摩尔折射率: 104.6347 cm^3
• 极化性: 36.63825 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.86
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3