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

• ChemBase编号: 544522
• 分子式: C14H21N5O4S
• 平均质量: 355.41264
• 单一同位素质量: 355.13142518
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)N(C)C)CCN2C(=O)c2[nH]nc(c2)C)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]nc(c1)C)N(C)C
• InChI: InChI=1S/C14H21N5O4S/c1-9-6-10(16-15-9)13(20)18-4-5-19(14(21)17(2)3)12-8-24(22,23)7-11(12)18/h6,11-12H,4-5,7-8H2,1-3H3,(H,15,16)/t11-,12+/m0/s1
• InChIKey: HXBKWMPTZHQGME-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8400345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4056773
• LogD (pH = 7.4): -2.4070323
• Log P: -2.405495
• 摩尔折射率: 86.8198 cm^3
• 极化性: 33.564316 Å^3
• 极化表面积: 106.68 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: 5
• 质子供体: 1
• Log P: -2.09
• LOG S: -1.32
• 极化表面积: 106.68 Å^2
• 可自由旋转的化学键: 1