(4aS,7aR)-1-{2-[4-(dimethylamino)phenyl]acetyl}-4-ethyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 398084
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3ccc(N(C)C)cc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C18H27N3O3S/c1-4-20-9-10-21(17-13-25(23,24)12-16(17)20)18(22)11-14-5-7-15(8-6-14)19(2)3/h5-8,16-17H,4,9-13H2,1-3H3/t16-,17+/m1/s1
• InChIKey: BJHAYMVFOKHPAB-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{2-[4-(dimethylamino)phenyl]acetyl}-4-ethyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{2-[4-(dimethylamino)phenyl]acetyl}-4-ethyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4-{2-[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}phenyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.05602197
• LogD (pH = 7.4): 0.3388415
• Log P: 0.34326595
• 摩尔折射率: 99.1507 cm^3
• 极化性: 39.027496 Å^3
• 极化表面积: 60.93 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: 1.33
• LOG S: -3.0
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4