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

• ChemBase编号: 727139
• 分子式: C14H19N3O4S
• 平均质量: 325.38336
• 单一同位素质量: 325.1096271
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3noc(c3)C3CC3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1noc(c1)C1CC1
• InChI: InChI=1S/C14H19N3O4S/c1-16-4-5-17(12-8-22(19,20)7-11(12)16)14(18)10-6-13(21-15-10)9-2-3-9/h6,9,11-12H,2-5,7-8H2,1H3/t11-,12+/m1/s1
• InChIKey: XTSJCUCKHHHSQX-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-cyclopropyl-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): -0.7776077
• LogD (pH = 7.4): -0.7286856
• Log P: -0.72802484
• 摩尔折射率: 79.3352 cm^3
• 极化性: 31.147175 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: -1.38
• LOG S: -1.7
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 2