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

• ChemBase编号: 696669
• 分子式: C16H24N2O3S2
• 平均质量: 356.50336
• 单一同位素质量: 356.12283464
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC(C)C)CCN([C@H]2C1)Cc1cscc1
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cscc1)C
• InChI: InChI=1S/C16H24N2O3S2/c1-12(2)7-16(19)18-5-4-17(8-13-3-6-22-9-13)14-10-23(20,21)11-15(14)18/h3,6,9,12,14-15H,4-5,7-8,10-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: JCQHJAYFMYSLSA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbutanoyl)-4-(thiophen-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(3-methylbutanoyl)-4-(thiophen-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methylbutanoyl)-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): 0.9029327
• LogD (pH = 7.4): 0.9800359
• Log P: 0.981113
• 摩尔折射率: 90.7465 cm^3
• 极化性: 36.570187 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.23
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4