(4aR,7aS)-1-cyclobutanecarbonyl-4-(thiophen-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 683562
• 分子式: C16H22N2O3S2
• 平均质量: 354.48748
• 单一同位素质量: 354.10718457
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)Cc1cscc1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cscc1)C1CCC1
• InChI: InChI=1S/C16H22N2O3S2/c19-16(13-2-1-3-13)18-6-5-17(8-12-4-7-22-9-12)14-10-23(20,21)11-15(14)18/h4,7,9,13-15H,1-3,5-6,8,10-11H2/t14-,15+/m0/s1
• InChIKey: KYYJYOOPLWLYOH-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(thiophen-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(thiophen-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(3-thienylmethyl)octahydrothieno[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): 0.7020627
• LogD (pH = 7.4): 0.77237993
• Log P: 0.7733543
• 摩尔折射率: 88.9702 cm^3
• 极化性: 35.853836 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.8
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3