(4aS,7aR)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 663517
• 分子式: C16H19N5O4S
• 平均质量: 377.41816
• 单一同位素质量: 377.11577511
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)Cc3onc(c3)C)CCN2c2ncccn2)C1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)Cc1onc(c1)C
• InChI: InChI=1S/C16H19N5O4S/c1-11-7-12(25-19-11)8-15(22)20-5-6-21(16-17-3-2-4-18-16)14-10-26(23,24)9-13(14)20/h2-4,7,13-14H,5-6,8-10H2,1H3/t13-,14+/m0/s1
• InChIKey: NOFXKQJIGBKNKV-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3-methylisoxazol-5-yl)acetyl]-4-pyrimidin-2-yloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.061094
• LogD (pH = 7.4): -1.0592963
• Log P: -1.0592732
• 摩尔折射率: 92.9933 cm^3
• 极化性: 35.83799 Å^3
• 极化表面积: 109.5 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: -0.24
• LOG S: -3.06
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 3