methyl (2S)-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidine-2-carboxylate

• ChemBase编号: 447433
• 分子式: C12H16N4O2S
• 平均质量: 280.34604
• 单一同位素质量: 280.09939677
• SMILES: c12nc(sc1c(nn2C)C)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C12H16N4O2S/c1-7-9-10(15(2)14-7)13-12(19-9)16-6-4-5-8(16)11(17)18-3/h8H,4-6H2,1-3H3/t8-/m0/s1
• InChIKey: NUORDWLJDIJVJX-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidine-2-carboxylate
• 别名: methyl 1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-L-prolinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7176266
• LogD (pH = 7.4): 1.7176397
• Log P: 1.7176398
• 摩尔折射率: 82.8676 cm^3
• 极化性: 27.589914 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 0.86
• LOG S: -1.98
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3