8-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1-oxa-8-azaspiro[4.6]undecane

• ChemBase编号: 754550
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c12nc(sc1c(nn2C)C)N1CCC2(OCCC2)CCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCCC2(CC1)CCCO2)C
• InChI: InChI=1S/C15H22N4OS/c1-11-12-13(18(2)17-11)16-14(21-12)19-8-3-5-15(7-9-19)6-4-10-20-15/h3-10H2,1-2H3
• InChIKey: YLAAFOBQPNPMAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1-oxa-8-azaspiro[4.6]undecane
• IUPAC传统名: 8-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-1-oxa-8-azaspiro[4.6]undecane
• 别名: 8-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-1-oxa-8-azaspiro[4.6]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2840285
• LogD (pH = 7.4): 2.2841225
• Log P: 2.2841237
• 摩尔折射率: 95.2783 cm^3
• 极化性: 32.249096 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.96
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 1