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

• ChemBase编号: 831323
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(N(C)C)cccc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C16H23N3O3S/c1-17(2)13-7-5-4-6-12(13)16(20)19-9-8-18(3)14-10-23(21,22)11-15(14)19/h4-7,14-15H,8-11H2,1-3H3/t14-,15+/m1/s1
• InChIKey: LYSLBNYRBJHVKD-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(dimethylamino)benzoyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(dimethylamino)benzoyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: N,N-dimethyl-2-{[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}aniline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.08068098
• LogD (pH = 7.4): 0.005082619
• Log P: 0.006292625
• 摩尔折射率: 90.3507 cm^3
• 极化性: 35.14421 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.37
• LOG S: -2.65
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2