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

• ChemBase编号: 441267
• 分子式: C15H22N2O4S2
• 平均质量: 358.47618
• 单一同位素质量: 358.10209919
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CC)c(cc(s1)C)OC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1sc(cc1OC)C
• InChI: InChI=1S/C15H22N2O4S2/c1-4-16-5-6-17(12-9-23(19,20)8-11(12)16)15(18)14-13(21-3)7-10(2)22-14/h7,11-12H,4-6,8-9H2,1-3H3/t11-,12+/m1/s1
• InChIKey: UPCNGAXHLHIJDP-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-(3-methoxy-5-methylthiophene-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-(3-methoxy-5-methylthiophene-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-[(3-methoxy-5-methyl-2-thienyl)carbonyl]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): 0.5862596
• LogD (pH = 7.4): 0.6551743
• Log P: 0.65612763
• 摩尔折射率: 89.0801 cm^3
• 极化性: 35.186245 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.92
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3