(4aS,7aR)-1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-4-(2-methylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 829761
• 分子式: C18H31N3O2S2
• 平均质量: 385.58764
• 单一同位素质量: 385.18576925
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3scc(c3)CN(C)C)CCN2CC(C)C)C1
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1scc(c1)CN(C)C)C
• InChI: InChI=1S/C18H31N3O2S2/c1-14(2)8-20-5-6-21(18-13-25(22,23)12-17(18)20)10-16-7-15(11-24-16)9-19(3)4/h7,11,14,17-18H,5-6,8-10,12-13H2,1-4H3/t17-,18+/m1/s1
• InChIKey: OZNUCDNZOGGZDW-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 1-(5-{[(4aS*,7aR*)-4-isobutyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-3-thienyl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.87888175
• LogD (pH = 7.4): 1.4574515
• Log P: 1.6402345
• 摩尔折射率: 104.7698 cm^3
• 极化性: 42.05493 Å^3
• 极化表面积: 43.86 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: 1.2
• LOG S: -2.03
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6