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

• ChemBase编号: 500709
• 分子式: C14H20N2O2S2
• 平均质量: 312.4508
• 单一同位素质量: 312.09661989
• SMILES: N1(C(=O)CCC2(C1)COCC2)Cc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CN1CC2(COCC2)CCC1=O
• InChI: InChI=1S/C14H20N2O2S2/c1-19-8-12-15-11(7-20-12)6-16-9-14(3-2-13(16)17)4-5-18-10-14/h7H,2-6,8-10H2,1H3
• InChIKey: VDVJPOXYNMMTKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-({2-[(methylthio)methyl]-1,3-thiazol-4-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): 0.92175937
• LogD (pH = 7.4): 0.9218081
• Log P: 0.9218087
• 摩尔折射率: 81.6393 cm^3
• 极化性: 31.903934 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: 1.0
• LOG S: -2.95
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4