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

• ChemBase编号: 856058
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)c3ncccc3)CCN2C(=O)C2(CC2)N)C1
• Canonical SMILES: O=C(C1(N)CC1)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccn1
• InChI: InChI=1S/C16H20N4O4S/c17-16(4-5-16)15(22)20-8-7-19(12-9-25(23,24)10-13(12)20)14(21)11-3-1-2-6-18-11/h1-3,6,12-13H,4-5,7-10,17H2/t12-,13+/m1/s1
• InChIKey: KTSSUKQJLVNDNQ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-aminocyclopropanecarbonyl)-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1-aminocyclopropanecarbonyl)-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (1-{[(4aS*,7aR*)-6,6-dioxido-4-(2-pyridinylcarbonyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}cyclopropyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.221791
• LogD (pH = 7.4): -2.5310004
• Log P: -1.9370972
• 摩尔折射率: 88.2751 cm^3
• 极化性: 35.520134 Å^3
• 极化表面积: 113.67 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: 6
• 质子供体: 1
• Log P: -2.69
• LOG S: -0.87
• 极化表面积: 113.67 Å^2
• 可自由旋转的化学键: 2