(4aR,7aS)-1-cyclopropanecarbonyl-4-[(6-methylpyridin-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 671016
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CC3)CCN([C@H]2C1)Cc1nc(ccc1)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(n1)C)C1CC1
• InChI: InChI=1S/C17H23N3O3S/c1-12-3-2-4-14(18-12)9-19-7-8-20(17(21)13-5-6-13)16-11-24(22,23)10-15(16)19/h2-4,13,15-16H,5-11H2,1H3/t15-,16+/m0/s1
• InChIKey: GWEDOMIIFRGYBA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopropanecarbonyl-4-[(6-methylpyridin-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclopropanecarbonyl-4-[(6-methylpyridin-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[(6-methyl-2-pyridinyl)methyl]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): -0.55106384
• LogD (pH = 7.4): -0.45781833
• Log P: -0.4564867
• 摩尔折射率: 89.1758 cm^3
• 极化性: 36.20349 Å^3
• 极化表面积: 70.58 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: 5
• 质子供体: 0
• Log P: -0.08
• LOG S: -1.69
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3