8-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 682988
• 分子式: C14H20N2O2S
• 平均质量: 280.3858
• 单一同位素质量: 280.12454889
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1c(ncs1)C
• Canonical SMILES: O=C1CCC2(CCN1Cc1scnc1C)CCCO2
• InChI: InChI=1S/C14H20N2O2S/c1-11-12(19-10-15-11)9-16-7-6-14(4-2-8-18-14)5-3-13(16)17/h10H,2-9H2,1H3
• InChIKey: YMURGFPQJBTEDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-[(4-methyl-1,3-thiazol-5-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): 0.69322187
• LogD (pH = 7.4): 0.6934567
• Log P: 0.69345975
• 摩尔折射率: 74.3609 cm^3
• 极化性: 28.756847 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: 0.67
• LOG S: -1.82
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2