(4aR,7aS)-1-(2-methylpropyl)-4-[2-(6-methylpyridin-2-yl)ethyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 664538
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCc1nc(ccc1)C)CCN2CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCc1cccc(n1)C)C
• InChI: InChI=1S/C18H29N3O2S/c1-14(2)11-21-10-9-20(17-12-24(22,23)13-18(17)21)8-7-16-6-4-5-15(3)19-16/h4-6,14,17-18H,7-13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: ALNLTUJAFYVPSF-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methylpropyl)-4-[2-(6-methylpyridin-2-yl)ethyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methylpropyl)-4-[2-(6-methylpyridin-2-yl)ethyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyl-4-[2-(6-methylpyridin-2-yl)ethyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5237422
• LogD (pH = 7.4): 0.8928449
• Log P: 1.0181386
• 摩尔折射率: 95.949 cm^3
• 极化性: 38.984543 Å^3
• 极化表面积: 53.51 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: 1.08
• LOG S: -0.38
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5