(4aS,7aR)-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 699888
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ccc(n4nc(cc4C)C)cc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C19H24N4O3S/c1-13-10-14(2)23(20-13)16-6-4-15(5-7-16)19(24)22-9-8-21(3)17-11-27(25,26)12-18(17)22/h4-7,10,17-18H,8-9,11-12H2,1-3H3/t17-,18+/m1/s1
• InChIKey: VHIARFWSDNPZRK-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.22258872
• LogD (pH = 7.4): 0.3137079
• Log P: 0.31499878
• 摩尔折射率: 104.025 cm^3
• 极化性: 40.909782 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.48
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2