(4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 690497
• 分子式: C19H25N5O3S
• 平均质量: 403.4985
• 单一同位素质量: 403.16781069
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1oc(nn1)c1cnccc1
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nnc(o1)c1cccnc1)C
• InChI: InChI=1S/C19H25N5O3S/c1-14(2)5-7-23-8-9-24(17-13-28(25,26)12-16(17)23)11-18-21-22-19(27-18)15-4-3-6-20-10-15/h3-6,10,16-17H,7-9,11-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: LYEKXUQQCHKGCM-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-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-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methylbut-2-en-1-yl)-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.5971019
• LogD (pH = 7.4): -0.24238168
• Log P: -0.2353968
• 摩尔折射率: 117.9085 cm^3
• 极化性: 42.465645 Å^3
• 极化表面积: 92.43 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: 8
• 质子供体: 0
• Log P: 0.63
• LOG S: -1.67
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 5