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

• ChemBase编号: 527480
• 分子式: C18H21N3O3S2
• 平均质量: 391.50764
• 单一同位素质量: 391.10243355
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3ncccc3)CCN([C@H]2C1)Cc1c(ccs1)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1sccc1C)c1ccccn1
• InChI: InChI=1S/C18H21N3O3S2/c1-13-5-9-25-17(13)10-20-7-8-21(16-12-26(23,24)11-15(16)20)18(22)14-4-2-3-6-19-14/h2-6,9,15-16H,7-8,10-12H2,1H3/t15-,16+/m0/s1
• InChIKey: QEIHRRABZMIVJO-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3-methylthiophen-2-yl)methyl]-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-methylthiophen-2-yl)methyl]-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3-methyl-2-thienyl)methyl]-4-(2-pyridinylcarbonyl)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): 1.052873
• LogD (pH = 7.4): 1.2146949
• Log P: 1.2172025
• 摩尔折射率: 99.9369 cm^3
• 极化性: 39.46005 Å^3
• 极化表面积: 70.58 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: 0.57
• LOG S: -2.54
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3