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

• ChemBase编号: 488253
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CC3)CCN([C@H]2C1)C(=O)CCn1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)CCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CC1
• InChI: InChI=1S/C17H24N4O4S/c1-12-8-18-19(9-12)5-4-16(22)20-6-7-21(17(23)13-2-3-13)15-11-26(24,25)10-14(15)20/h8-9,13-15H,2-7,10-11H2,1H3/t14-,15+/m0/s1
• InChIKey: SDMFMMIFYLTIGK-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopropanecarbonyl-4-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclopropanecarbonyl-4-[3-(4-methylpyrazol-1-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]octahydrothieno[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): -1.0964894
• LogD (pH = 7.4): -1.0963676
• Log P: -1.096366
• 摩尔折射率: 105.0649 cm^3
• 极化性: 37.36483 Å^3
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.53
• LOG S: -2.83
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 4