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

• ChemBase编号: 763747
• 分子式: C14H19ClN2O4S2
• 平均质量: 378.89466
• 单一同位素质量: 378.04747678
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3sc(cc3)Cl)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C14H19ClN2O4S2/c1-21-7-6-16-4-5-17(11-9-23(19,20)8-10(11)16)14(18)12-2-3-13(15)22-12/h2-3,10-11H,4-9H2,1H3/t10-,11+/m1/s1
• InChIKey: GMLATJTWCJXBGE-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-chlorothiophene-2-carbonyl)-4-(2-methoxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-chlorothiophene-2-carbonyl)-4-(2-methoxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-chloro-2-thienyl)carbonyl]-4-(2-methoxyethyl)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): 0.50590897
• LogD (pH = 7.4): 0.5338275
• Log P: 0.5341953
• 摩尔折射率: 87.8202 cm^3
• 极化性: 35.45544 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.48
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4