(4aR,7aS)-1-(cyclopropylmethyl)-4-[(3-methylthiophen-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 740047
• 分子式: C16H24N2O2S2
• 平均质量: 340.50396
• 单一同位素质量: 340.12792002
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(ccs3)C)CCN2CC2CC2)C1
• Canonical SMILES: Cc1ccsc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C16H24N2O2S2/c1-12-4-7-21-16(12)9-18-6-5-17(8-13-2-3-13)14-10-22(19,20)11-15(14)18/h4,7,13-15H,2-3,5-6,8-11H2,1H3/t14-,15+/m1/s1
• InChIKey: BXYUPFLRPMVODW-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(3-methylthiophen-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(3-methylthiophen-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(3-methyl-2-thienyl)methyl]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): 0.5088548
• LogD (pH = 7.4): 1.6668005
• Log P: 1.7485331
• 摩尔折射率: 89.4661 cm^3
• 极化性: 36.04697 Å^3
• 极化表面积: 40.62 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: 1.38
• LOG S: -1.85
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4