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

• ChemBase编号: 505905
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CC3)CCN([C@H]2C1)Cc1nc(oc1)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1coc(n1)C)C1CC1
• InChI: InChI=1S/C15H21N3O4S/c1-10-16-12(7-22-10)6-17-4-5-18(15(19)11-2-3-11)14-9-23(20,21)8-13(14)17/h7,11,13-14H,2-6,8-9H2,1H3/t13-,14+/m0/s1
• InChIKey: ZFUYFFAJKWQJIX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopropanecarbonyl-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclopropanecarbonyl-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]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): -1.3087739
• LogD (pH = 7.4): -1.3052732
• Log P: -1.3052284
• 摩尔折射率: 81.8913 cm^3
• 极化性: 33.16203 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.1
• LOG S: -2.05
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3