(3aR,6aS)-5-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase编号: 527083
• 分子式: C13H15N5O2S
• 平均质量: 305.3555
• 单一同位素质量: 305.09464575
• SMILES: c12nc(sc1c(nn2C)C)N1C[C@H]2[C@H](C(=O)N(C2=O)C)C1
• Canonical SMILES: O=C1N(C)C(=O)[C@@H]2[C@H]1CN(C2)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C13H15N5O2S/c1-6-9-10(17(3)15-6)14-13(21-9)18-4-7-8(5-18)12(20)16(2)11(7)19/h7-8H,4-5H2,1-3H3/t7-,8+
• InChIKey: GLJUTAXPSKLBTD-OCAPTIKFSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC传统名: (3aR,6aS)-5-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-2-methyl-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
• 别名: (3aR*,6aS*)-5-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-2-methyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

理论计算性质

JChem

• Acid pKa: 18.010525
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.26770398
• LogD (pH = 7.4): 0.26779643
• Log P: 0.2677976
• 摩尔折射率: 88.0815 cm^3
• 极化性: 29.251715 Å^3
• 极化表面积: 71.33 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: 0.09
• LOG S: -2.81
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 1