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

• ChemBase编号: 467899
• 分子式: C17H29N3O4S
• 平均质量: 371.49486
• 单一同位素质量: 371.18787742
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CN(C)C)CCN2C(=O)CC2CCCC2)C1
• Canonical SMILES: CN(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CC1CCCC1)C
• InChI: InChI=1S/C17H29N3O4S/c1-18(2)10-17(22)20-8-7-19(14-11-25(23,24)12-15(14)20)16(21)9-13-5-3-4-6-13/h13-15H,3-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: YLVNGLSRMLRMRJ-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -1.6759636
• LogD (pH = 7.4): -1.0011808
• Log P: -0.9799978
• 摩尔折射率: 94.1281 cm^3
• 极化性: 38.038387 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• Log P: 0.39
• LOG S: -2.24
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0