(4aS,7aR)-1-(5-chloropyridine-2-carbonyl)-4-cyclopropanecarbonyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 439067
• 分子式: C16H18ClN3O4S
• 平均质量: 383.84982
• 单一同位素质量: 383.07065475
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3ncc(cc3)Cl)CCN2C(=O)C2CC2)C1
• Canonical SMILES: Clc1ccc(nc1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CC1
• InChI: InChI=1S/C16H18ClN3O4S/c17-11-3-4-12(18-7-11)16(22)20-6-5-19(15(21)10-1-2-10)13-8-25(23,24)9-14(13)20/h3-4,7,10,13-14H,1-2,5-6,8-9H2/t13-,14+/m1/s1
• InChIKey: HWOGRFZVHVFOEH-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-chloropyridine-2-carbonyl)-4-cyclopropanecarbonyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-chloropyridine-2-carbonyl)-4-cyclopropanecarbonyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-chloro-2-pyridinyl)carbonyl]-4-(cyclopropylcarbonyl)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): -0.32283866
• LogD (pH = 7.4): -0.3228381
• Log P: -0.3228381
• 摩尔折射率: 89.8684 cm^3
• 极化性: 35.948704 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: -0.41
• LOG S: -2.96
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 2