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

• ChemBase编号: 448760
• 分子式: C16H29N3O5S
• 平均质量: 375.48356
• 单一同位素质量: 375.18279204
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CN(C)C)CCN2C(=O)COCCCC)C1
• Canonical SMILES: CCCCOCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CN(C)C
• InChI: InChI=1S/C16H29N3O5S/c1-4-5-8-24-10-16(21)19-7-6-18(15(20)9-17(2)3)13-11-25(22,23)12-14(13)19/h13-14H,4-12H2,1-3H3/t13-,14+/m1/s1
• InChIKey: DWXXPCFWTYLXCY-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.753355
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.38372
• LogD (pH = 7.4): -1.7089384
• Log P: -1.6877553
• 摩尔折射率: 93.2788 cm^3
• 极化性: 37.65486 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.2
• LOG S: -3.08
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 7