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

• ChemBase编号: 852273
• 分子式: C13H21N3O5S
• 平均质量: 331.38794
• 单一同位素质量: 331.12019179
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)C(=O)CC
• Canonical SMILES: CCC(=O)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C13H21N3O5S/c1-4-11(17)12(18)15-5-6-16(13(19)14(2)3)10-8-22(20,21)7-9(10)15/h9-10H,4-8H2,1-3H3/t9-,10+/m0/s1
• InChIKey: JISKLTGYFSXCJG-VHSXEESVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.30379
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6254693
• LogD (pH = 7.4): -1.6254692
• Log P: -1.6254692
• 摩尔折射率: 77.9658 cm^3
• 极化性: 31.211258 Å^3
• 极化表面积: 95.07 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: 5
• 质子供体: 0
• Log P: -1.74
• LOG S: -1.44
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 2