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

• ChemBase编号: 546665
• 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)c3nocc3)CCN([C@@H]2C1)C(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccon1)C
• InChI: InChI=1S/C15H21N3O5S/c1-10(2)7-14(19)17-4-5-18(15(20)11-3-6-23-16-11)13-9-24(21,22)8-12(13)17/h3,6,10,12-13H,4-5,7-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: CPSLYMBKKPMIAV-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbutanoyl)-4-(1,2-oxazole-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(3-methylbutanoyl)-4-(1,2-oxazole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-isoxazolylcarbonyl)-4-(3-methylbutanoyl)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): -0.69233793
• LogD (pH = 7.4): -0.6923376
• Log P: -0.6923376
• 摩尔折射率: 85.0398 cm^3
• 极化性: 33.528927 Å^3
• 极化表面积: 100.79 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: -1.64
• LOG S: -1.7
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 3