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

• ChemBase编号: 615958
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2CCc1nc(ccc1)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCc1cccc(n1)C)C
• InChI: InChI=1S/C19H29N3O2S/c1-15(2)7-9-21-11-12-22(19-14-25(23,24)13-18(19)21)10-8-17-6-4-5-16(3)20-17/h4-7,18-19H,8-14H2,1-3H3/t18-,19+/m1/s1
• InChIKey: RNSSWLLQUZSAAH-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-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-(3-methylbut-2-en-1-yl)-4-[2-(6-methylpyridin-2-yl)ethyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methylbut-2-en-1-yl)-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): 0.17650595
• LogD (pH = 7.4): 1.099279
• Log P: 1.1350815
• 摩尔折射率: 101.323 cm^3
• 极化性: 40.584454 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: 1.58
• LOG S: -0.89
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5