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

• ChemBase编号: 429411
• 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)c3onc(c3)C)CCN([C@@H]2C1)C(=O)C(C)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1onc(c1)C)C(C)C
• InChI: InChI=1S/C15H21N3O5S/c1-9(2)14(19)17-4-5-18(12-8-24(21,22)7-11(12)17)15(20)13-6-10(3)16-23-13/h6,9,11-12H,4-5,7-8H2,1-3H3/t11-,12+/m1/s1
• InChIKey: NULVHKXLYYIKAN-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-methyl-1,2-oxazole-5-carbonyl)-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-methyl-1,2-oxazole-5-carbonyl)-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyryl-4-[(3-methyl-5-isoxazolyl)carbonyl]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): -1.2154197
• LogD (pH = 7.4): -1.2154181
• Log P: -1.2154181
• 摩尔折射率: 85.3057 cm^3
• 极化性: 33.45446 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: -1.91
• LOG S: -1.47
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 2