(4aS,7aR)-1-(1-methylcyclopropanecarbonyl)-4-(pyridine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 728782
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)C3(CC3)C)CCN2C(=O)c2ncccc2)C1
• Canonical SMILES: O=C(C1(C)CC1)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccn1
• InChI: InChI=1S/C17H21N3O4S/c1-17(5-6-17)16(22)20-9-8-19(13-10-25(23,24)11-14(13)20)15(21)12-4-2-3-7-18-12/h2-4,7,13-14H,5-6,8-11H2,1H3/t13-,14+/m1/s1
• InChIKey: MNFKYANNAZGGHZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-methylcyclopropanecarbonyl)-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1-methylcyclopropanecarbonyl)-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-methylcyclopropyl)carbonyl]-4-(2-pyridinylcarbonyl)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): -0.370885
• LogD (pH = 7.4): -0.37086868
• Log P: -0.37086847
• 摩尔折射率: 89.5646 cm^3
• 极化性: 35.8184 Å^3
• 极化表面积: 87.65 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: -0.89
• LOG S: -2.4
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 2