(4aS,7aR)-1-(dimethyl-1,2-oxazole-4-carbonyl)-4-propanoyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 652470
• 分子式: C15H21N3O5S
• 平均质量: 355.40934
• 单一同位素质量: 355.12019179
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(onc3C)C)CCN([C@@H]2C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C15H21N3O5S/c1-4-13(19)17-5-6-18(12-8-24(21,22)7-11(12)17)15(20)14-9(2)16-23-10(14)3/h11-12H,4-8H2,1-3H3/t11-,12+/m1/s1
• InChIKey: HGOQBHBLUIOWDJ-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(dimethyl-1,2-oxazole-4-carbonyl)-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(dimethyl-1,2-oxazole-4-carbonyl)-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-4-propionyloctahydrothieno[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): -1.4788536
• LogD (pH = 7.4): -1.4788443
• Log P: -1.4788442
• 摩尔折射率: 86.0034 cm^3
• 极化性: 33.379414 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.6
• LOG S: -1.74
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 2