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

• ChemBase编号: 598571
• 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)C3(CC3)C)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: O=C(C1(C)CC1)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C17H23N3O3S/c1-17(4-5-17)16(21)20-8-7-19(10-13-3-2-6-18-9-13)14-11-24(22,23)12-15(14)20/h2-3,6,9,14-15H,4-5,7-8,10-12H2,1H3/t14-,15+/m1/s1
• InChIKey: HVGLWSFNBXGSAZ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-methylcyclopropanecarbonyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1-methylcyclopropanecarbonyl)-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-methylcyclopropyl)carbonyl]-4-(3-pyridinylmethyl)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): -0.15427801
• LogD (pH = 7.4): -0.11385481
• Log P: -0.11331446
• 摩尔折射率: 89.6075 cm^3
• 极化性: 36.27698 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: 0.0
• LOG S: -1.76
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3