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

• ChemBase编号: 819734
• 分子式: C16H29N3O3S
• 平均质量: 343.48476
• 单一同位素质量: 343.1929628
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CN(C)C)CCN([C@H]2C1)CCC=C(C)C
• Canonical SMILES: CN(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCC=C(C)C)C
• InChI: InChI=1S/C16H29N3O3S/c1-13(2)6-5-7-18-8-9-19(16(20)10-17(3)4)15-12-23(21,22)11-14(15)18/h6,14-15H,5,7-12H2,1-4H3/t14-,15+/m0/s1
• InChIKey: NKJJGBYDLMYEKC-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[2-(dimethylamino)acetyl]-4-(4-methylpent-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-(4-methylpent-3-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: N,N-dimethyl-2-[(4aR*,7aS*)-4-(4-methylpent-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): -1.4018338
• LogD (pH = 7.4): -0.4435986
• Log P: -0.41451988
• 摩尔折射率: 92.5538 cm^3
• 极化性: 36.94844 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: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.23
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5