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

• ChemBase编号: 395955
• 分子式: C14H27N3O4S
• 平均质量: 333.44688
• 单一同位素质量: 333.17222736
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CN(C)C)CCN([C@H]2C1)CCOCC
• Canonical SMILES: CCOCCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CN(C)C
• InChI: InChI=1S/C14H27N3O4S/c1-4-21-8-7-16-5-6-17(14(18)9-15(2)3)13-11-22(19,20)10-12(13)16/h12-13H,4-11H2,1-3H3/t12-,13+/m0/s1
• InChIKey: VKVYFOXAMAOLMA-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.5236154
• LogD (pH = 7.4): -1.777301
• Log P: -1.7545947
• 摩尔折射率: 84.4727 cm^3
• 极化性: 34.24519 Å^3
• 极化表面积: 70.16 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: 6
• 质子供体: 0
• Log P: -0.76
• LOG S: -2.29
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6