8-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 407941
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1nc(sc1)CC
• Canonical SMILES: CCc1scc(n1)CN1CCC2(CCC1=O)CCCO2
• InChI: InChI=1S/C15H22N2O2S/c1-2-13-16-12(11-20-13)10-17-8-7-15(5-3-9-19-15)6-4-14(17)18/h11H,2-10H2,1H3
• InChIKey: KYXKXINAHVINMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3339592
• LogD (pH = 7.4): 1.334713
• Log P: 1.3347226
• 摩尔折射率: 78.5307 cm^3
• 极化性: 30.590752 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.55
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3