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

• ChemBase编号: 655292
• 分子式: C16H20ClN3O4S
• 平均质量: 385.8657
• 单一同位素质量: 385.08630482
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3ncc(cc3)Cl)CCN2C(=O)C(C)C)C1
• Canonical SMILES: Clc1ccc(nc1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C
• InChI: InChI=1S/C16H20ClN3O4S/c1-10(2)15(21)19-5-6-20(14-9-25(23,24)8-13(14)19)16(22)12-4-3-11(17)7-18-12/h3-4,7,10,13-14H,5-6,8-9H2,1-2H3/t13-,14+/m1/s1
• InChIKey: AMISCGJKZRGSTJ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-chloropyridine-2-carbonyl)-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-chloropyridine-2-carbonyl)-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-chloro-2-pyridinyl)carbonyl]-4-isobutyryloctahydrothieno[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): 0.1408872
• LogD (pH = 7.4): 0.1408878
• Log P: 0.1408878
• 摩尔折射率: 91.6706 cm^3
• 极化性: 36.655033 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: 0.1
• LOG S: -3.41
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 2