(4aS,7aR)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-ethyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 677482
• 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(no1)C1CCCCC1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C18H29N3O3S/c1-2-20-8-9-21(18-13-25(22,23)12-17(18)20)11-15-10-16(19-24-15)14-6-4-3-5-7-14/h10,14,17-18H,2-9,11-13H2,1H3/t17-,18+/m1/s1
• InChIKey: GIPGZAJMWGOGSO-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-ethyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-ethyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3-cyclohexylisoxazol-5-yl)methyl]-4-ethyloctahydrothieno[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): 0.906615
• LogD (pH = 7.4): 1.4153632
• Log P: 1.4278799
• 摩尔折射率: 97.4548 cm^3
• 极化性: 38.91438 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.26
• LOG S: -1.95
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4