8-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 399739
• 分子式: C14H18N6O2S
• 平均质量: 334.39672
• 单一同位素质量: 334.12119485
• SMILES: c12nc(sc1c(nn2C)C)N1CC2N(C(=O)CN(C2=O)C)CC1
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C14H18N6O2S/c1-8-11-12(18(3)16-8)15-14(23-11)19-4-5-20-9(6-19)13(22)17(2)7-10(20)21/h9H,4-7H2,1-3H3
• InChIKey: QBUHDOIDZLSWRJ-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}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.42199
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4183911
• LogD (pH = 7.4): -0.4183004
• Log P: -0.41829923
• 摩尔折射率: 95.9353 cm^3
• 极化性: 32.237453 Å^3
• 极化表面积: 74.57 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: 0
• Log P: -1.02
• LOG S: -2.08
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 1