8-[(dimethyl-1,3-thiazol-5-yl)methyl]-8-azaspiro[4.5]decane-7,9-dione

• ChemBase编号: 630007
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: N1(C(=O)CC2(CC1=O)CCCC2)Cc1sc(nc1C)C
• Canonical SMILES: O=C1CC2(CCCC2)CC(=O)N1Cc1sc(nc1C)C
• InChI: InChI=1S/C15H20N2O2S/c1-10-12(20-11(2)16-10)9-17-13(18)7-15(8-14(17)19)5-3-4-6-15/h3-9H2,1-2H3
• InChIKey: JIFRCKKLWZOYMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(dimethyl-1,3-thiazol-5-yl)methyl]-8-azaspiro[4.5]decane-7,9-dione
• IUPAC传统名: 8-[(dimethyl-1,3-thiazol-5-yl)methyl]-8-azaspiro[4.5]decane-7,9-dione
• 别名: 8-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-8-azaspiro[4.5]decane-7,9-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4558029
• LogD (pH = 7.4): 1.457371
• Log P: 1.457391
• 摩尔折射率: 76.8399 cm^3
• 极化性: 29.899145 Å^3
• 极化表面积: 50.27 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: 2.98
• LOG S: -3.88
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 2