(4aR,7aS)-N,N-dimethyl-6,6-dioxo-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 358999
• 分子式: C17H24N4O5S
• 平均质量: 396.46126
• 单一同位素质量: 396.14674089
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(C(=O)N(C)C)CC2)CS(=O)(=O)C3)noc2c1CCCC2
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1noc2c1CCCC2)N(C)C
• InChI: InChI=1S/C17H24N4O5S/c1-19(2)17(23)21-8-7-20(12-9-27(24,25)10-13(12)21)16(22)15-11-5-3-4-6-14(11)26-18-15/h12-13H,3-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: DELXFNYTKPQUME-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N,N-dimethyl-6,6-dioxo-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-N,N-dimethyl-6,6-dioxo-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N,N-dimethyl-4-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.7943069
• LogD (pH = 7.4): -0.7943067
• Log P: -0.7943067
• 摩尔折射率: 97.2471 cm^3
• 极化性: 37.483868 Å^3
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: -0.9
• LOG S: -2.63
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 6