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

• ChemBase编号: 563547
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(N(C)C)ccc3)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C18H27N3O4S/c1-19(2)15-6-4-5-14(11-15)18(22)21-8-7-20(9-10-25-3)16-12-26(23,24)13-17(16)21/h4-6,11,16-17H,7-10,12-13H2,1-3H3/t16-,17+/m1/s1
• InChIKey: LKBRTECJYXJBOF-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.13361524
• LogD (pH = 7.4): -0.041970696
• Log P: -0.040682882
• 摩尔折射率: 101.3942 cm^3
• 极化性: 39.53192 Å^3
• 极化表面积: 70.16 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: 5
• 质子供体: 0
• Log P: -0.34
• LOG S: -3.0
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5