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

• ChemBase编号: 730834
• 分子式: C16H21N3O6S
• 平均质量: 383.41944
• 单一同位素质量: 383.11510641
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(no3)C3CC3)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)C1CC1
• InChI: InChI=1S/C16H21N3O6S/c1-24-7-15(20)18-4-5-19(13-9-26(22,23)8-12(13)18)16(21)14-6-11(17-25-14)10-2-3-10/h6,10,12-13H,2-5,7-9H2,1H3/t12-,13+/m1/s1
• InChIKey: GJCKNVGPZGQWIV-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-4-(2-methoxyacetyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-4-(2-methoxyacetyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3-cyclopropyl-5-isoxazolyl)carbonyl]-4-(methoxyacetyl)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): -1.8532661
• LogD (pH = 7.4): -1.8532655
• Log P: -1.8532655
• 摩尔折射率: 89.9569 cm^3
• 极化性: 35.32525 Å^3
• 极化表面积: 110.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -2.36
• LOG S: -1.29
• 极化表面积: 110.02 Å^2
• 可自由旋转的化学键: 4