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

• ChemBase编号: 754008
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: n1c(sc(c1C)C)CN1C(=O)CCC2(OCCC2)CC1
• Canonical SMILES: O=C1CCC2(CCN1Cc1sc(c(n1)C)C)CCCO2
• InChI: InChI=1S/C15H22N2O2S/c1-11-12(2)20-13(16-11)10-17-8-7-15(5-3-9-19-15)6-4-14(17)18/h3-10H2,1-2H3
• InChIKey: VPEKGGGNEIRWTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(dimethyl-1,3-thiazol-2-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[(dimethyl-1,3-thiazol-2-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-[(4,5-dimethyl-1,3-thiazol-2-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): 1.2794541
• LogD (pH = 7.4): 1.2800401
• Log P: 1.2800475
• 摩尔折射率: 78.9601 cm^3
• 极化性: 30.513044 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2