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

• ChemBase编号: 655601
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)C3CCC3)CCN2C(=O)C2(CC2)N)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C1(N)CC1)C1CCC1
• InChI: InChI=1S/C15H23N3O4S/c16-15(4-5-15)14(20)18-7-6-17(13(19)10-2-1-3-10)11-8-23(21,22)9-12(11)18/h10-12H,1-9,16H2/t11-,12+/m1/s1
• InChIKey: DFYVDPKJMBOFBN-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.019764
• LogD (pH = 7.4): -2.3289876
• Log P: -1.7350847
• 摩尔折射率: 82.1337 cm^3
• 极化性: 33.667282 Å^3
• 极化表面积: 100.78 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: 1
• Log P: -1.59
• LOG S: -1.64
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 2