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

• ChemBase编号: 441220
• 分子式: C17H23N3O6S
• 平均质量: 397.44602
• 单一同位素质量: 397.13075647
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(C(=O)COC)CC2)CS(=O)(=O)C3)noc2c1CCCC2
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C17H23N3O6S/c1-25-8-15(21)19-6-7-20(13-10-27(23,24)9-12(13)19)17(22)16-11-4-2-3-5-14(11)26-18-16/h12-13H,2-10H2,1H3/t12-,13+/m1/s1
• InChIKey: UVTFZOZYWXZXQW-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyacetyl)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyacetyl)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(methoxyacetyl)-4-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)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): -1.0822349
• LogD (pH = 7.4): -1.0822349
• Log P: -1.0822349
• 摩尔折射率: 95.2304 cm^3
• 极化性: 37.072655 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: -1.52
• LOG S: -2.11
• 极化表面积: 110.02 Å^2
• 可自由旋转的化学键: 3