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

• ChemBase编号: 389016
• 分子式: C14H17ClN2O4S2
• 平均质量: 376.87878
• 单一同位素质量: 376.03182671
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(ccs3)Cl)CCN([C@@H]2C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1sccc1Cl
• InChI: InChI=1S/C14H17ClN2O4S2/c1-2-12(18)16-4-5-17(11-8-23(20,21)7-10(11)16)14(19)13-9(15)3-6-22-13/h3,6,10-11H,2,4-5,7-8H2,1H3/t10-,11+/m1/s1
• InChIKey: MBNFGWJMWNNNCI-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-chlorothiophene-2-carbonyl)-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-chlorothiophene-2-carbonyl)-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3-chloro-2-thienyl)carbonyl]-4-propionyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34260485
• LogD (pH = 7.4): 0.342605
• Log P: 0.342605
• 摩尔折射率: 86.5149 cm^3
• 极化性: 34.460857 Å^3
• 极化表面积: 74.76 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: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.89
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 2