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

• ChemBase编号: 361630
• 分子式: C14H21N3O4S
• 平均质量: 327.39924
• 单一同位素质量: 327.12527717
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3noc(c3)C(C)C)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C14H21N3O4S/c1-9(2)13-6-10(15-21-13)14(18)17-5-4-16(3)11-7-22(19,20)8-12(11)17/h6,9,11-12H,4-5,7-8H2,1-3H3/t11-,12+/m1/s1
• InChIKey: JQNFAQXQFMCLID-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-isopropyl-1,2-oxazole-3-carbonyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-isopropyl-3-isoxazolyl)carbonyl]-4-methyloctahydrothieno[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): -0.31397665
• LogD (pH = 7.4): -0.26496106
• Log P: -0.26429898
• 摩尔折射率: 81.1374 cm^3
• 极化性: 31.855072 Å^3
• 极化表面积: 83.72 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: -1.09
• LOG S: -1.97
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 2