(4aR,7aS)-1-(2-methoxyacetyl)-4-(3-methyl-1,2-oxazole-5-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 625754
• 分子式: C14H19N3O6S
• 平均质量: 357.38216
• 单一同位素质量: 357.09945634
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3onc(c3)C)CCN([C@@H]2C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1onc(c1)C
• InChI: InChI=1S/C14H19N3O6S/c1-9-5-12(23-15-9)14(19)17-4-3-16(13(18)6-22-2)10-7-24(20,21)8-11(10)17/h5,10-11H,3-4,6-8H2,1-2H3/t10-,11+/m1/s1
• InChIKey: ODQBTYXGJBCDBZ-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyacetyl)-4-(3-methyl-1,2-oxazole-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyacetyl)-4-(3-methyl-1,2-oxazole-5-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(methoxyacetyl)-4-[(3-methyl-5-isoxazolyl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 19.766459
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.6330628
• LogD (pH = 7.4): -2.6330616
• Log P: -2.6330616
• 摩尔折射率: 82.5577 cm^3
• 极化性: 32.396545 Å^3
• 极化表面积: 110.02 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: 7
• 质子供体: 0
• Log P: -2.95
• LOG S: -0.6
• 极化表面积: 110.02 Å^2
• 可自由旋转的化学键: 3