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

• ChemBase编号: 787974
• 分子式: C14H20N4O4S
• 平均质量: 340.398
• 单一同位素质量: 340.12052614
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)c1[nH]ccc1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc[nH]1)N(C)C
• InChI: InChI=1S/C14H20N4O4S/c1-16(2)14(20)18-7-6-17(13(19)10-4-3-5-15-10)11-8-23(21,22)9-12(11)18/h3-5,11-12,15H,6-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: FTVCZYOFAJESHA-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.748859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7611653
• LogD (pH = 7.4): -1.7611653
• Log P: -1.761165
• 摩尔折射率: 83.2997 cm^3
• 极化性: 32.653973 Å^3
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -2.29
• LOG S: -1.04
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 1