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

• ChemBase编号: 440189
• 分子式: C17H31N3O3S
• 平均质量: 357.51134
• 单一同位素质量: 357.20861287
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CN(C)C)CCN([C@H]2C1)CC/C=C(/CC)\C
• Canonical SMILES: CC/C(=C/CCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CN(C)C)/C
• InChI: InChI=1S/C17H31N3O3S/c1-5-14(2)7-6-8-19-9-10-20(17(21)11-18(3)4)16-13-24(22,23)12-15(16)19/h7,15-16H,5-6,8-13H2,1-4H3/b14-7+/t15-,16+/m0/s1
• InChIKey: BCOCUSHXTQLGLT-DMNRVOQQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.93657345
• LogD (pH = 7.4): 0.0017654527
• Log P: 0.030048776
• 摩尔折射率: 97.1548 cm^3
• 极化性: 38.786194 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.8
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6