1,3-dimethyl-N-{1-oxaspiro[4.5]decan-3-yl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 522336
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c12c(c(nn2C)C)sc(n1)NC1CC2(OC1)CCCCC2
• Canonical SMILES: Cc1nn(c2c1sc(n2)NC1COC2(C1)CCCCC2)C
• InChI: InChI=1S/C15H22N4OS/c1-10-12-13(19(2)18-10)17-14(21-12)16-11-8-15(20-9-11)6-4-3-5-7-15/h11H,3-9H2,1-2H3,(H,16,17)
• InChIKey: GZKOOPVFPXSQFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-{1-oxaspiro[4.5]decan-3-yl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: 1,3-dimethyl-N-{1-oxaspiro[4.5]decan-3-yl}pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: 1,3-dimethyl-N-1-oxaspiro[4.5]dec-3-yl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 13.644987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.464504
• LogD (pH = 7.4): 2.465002
• Log P: 2.4650085
• 摩尔折射率: 95.0067 cm^3
• 极化性: 32.24887 Å^3
• 极化表面积: 51.97 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: 1
• Log P: 3.02
• LOG S: -4.01
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 2