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

• ChemBase编号: 727756
• 分子式: C18H29N3O3S
• 平均质量: 367.50616
• 单一同位素质量: 367.1929628
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(OCCN(C)C)ccc1)C
• Canonical SMILES: CN(CCOc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C)C
• InChI: InChI=1S/C18H29N3O3S/c1-19(2)9-10-24-16-6-4-5-15(11-16)12-21-8-7-20(3)17-13-25(22,23)14-18(17)21/h4-6,11,17-18H,7-10,12-14H2,1-3H3/t17-,18+/m1/s1
• InChIKey: RAXDVXIJRUFZSK-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: N,N-dimethyl-2-(3-{[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}phenoxy)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.4299164
• LogD (pH = 7.4): -1.0053087
• Log P: 0.40262637
• 摩尔折射率: 100.0753 cm^3
• 极化性: 40.395817 Å^3
• 极化表面积: 53.09 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: 0.12
• LOG S: -0.97
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6