3-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 593479
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: c12nc(sc1c(nn2C)C)N1CCC2(C(=O)NCCCN2C)CC1
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C16H24N6OS/c1-11-12-13(21(3)19-11)18-15(24-12)22-9-5-16(6-10-22)14(23)17-7-4-8-20(16)2/h4-10H2,1-3H3,(H,17,23)
• InChIKey: VBFMEVBCBGZDDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.681477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2083915
• LogD (pH = 7.4): 0.29333517
• Log P: 0.51411355
• 摩尔折射率: 105.9184 cm^3
• 极化性: 36.149208 Å^3
• 极化表面积: 66.29 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: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.06
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 1