(4aS,7aR)-1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 547802
• 分子式: C15H18ClN5O3S
• 平均质量: 383.85312
• 单一同位素质量: 383.08188814
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1nn2c(c1Cl)ncc(c2)C
• InChI: InChI=1S/C15H18ClN5O3S/c1-9-5-17-14-12(16)13(18-21(14)6-9)15(22)20-4-3-19(2)10-7-25(23,24)8-11(10)20/h5-6,10-11H,3-4,7-8H2,1-2H3/t10-,11+/m1/s1
• InChIKey: YJEKJFIXDVZGBQ-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.035493176
• LogD (pH = 7.4): 0.0806843
• Log P: 0.08129196
• 摩尔折射率: 103.1117 cm^3
• 极化性: 36.22305 Å^3
• 极化表面积: 87.88 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: 6
• 质子供体: 0
• Log P: -0.98
• LOG S: -2.47
• 极化表面积: 87.88 Å^2
• 可自由旋转的化学键: 1