N-[(8-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide

• ChemBase编号: 788212
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: c12nc(sc1c(nn2C)C)N1CCC2(OC(CNC(=O)C)CC2)CC1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C17H25N5O2S/c1-11-14-15(21(3)20-11)19-16(25-14)22-8-6-17(7-9-22)5-4-13(24-17)10-18-12(2)23/h13H,4-10H2,1-3H3,(H,18,23)
• InChIKey: CLKKGUKLNAVCEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide
• IUPAC传统名: N-[(8-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide
• 别名: N-{[8-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.524955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8482958
• LogD (pH = 7.4): 0.8483896
• Log P: 0.8483909
• 摩尔折射率: 107.6975 cm^3
• 极化性: 37.176132 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.28
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3