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

• ChemBase编号: 484541
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3ccc(N(C)C)cc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C19H29N3O3S/c1-4-21-11-12-22(18-14-26(24,25)13-17(18)21)19(23)10-7-15-5-8-16(9-6-15)20(2)3/h5-6,8-9,17-18H,4,7,10-14H2,1-3H3/t17-,18+/m1/s1
• InChIKey: ODLLEMDETDKQQX-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.50744843
• LogD (pH = 7.4): 0.78362006
• Log P: 0.78783464
• 摩尔折射率: 103.7517 cm^3
• 极化性: 40.866695 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.54
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5