7-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 838148
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: c1(sc(nc1C)CCC)CN1C(=O)CCC2(C1)COCC2
• Canonical SMILES: CCCc1nc(c(s1)CN1CC2(COCC2)CCC1=O)C
• InChI: InChI=1S/C16H24N2O2S/c1-3-4-14-17-12(2)13(21-14)9-18-10-16(6-5-15(18)19)7-8-20-11-16/h3-11H2,1-2H3
• InChIKey: ZNXMBUXQALABAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6344854
• LogD (pH = 7.4): 1.6356612
• Log P: 1.6356763
• 摩尔折射率: 83.2848 cm^3
• 极化性: 32.34528 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 1.88
• LOG S: -4.15
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4