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

• ChemBase编号: 586760
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)Cc1nc(oc1)C
• Canonical SMILES: Cc1occ(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C15H19N5O3S/c1-11-18-12(8-23-11)7-19-5-6-20(15-16-3-2-4-17-15)14-10-24(21,22)9-13(14)19/h2-4,8,13-14H,5-7,9-10H2,1H3/t13-,14+/m0/s1
• InChIKey: PUGOYNFJNKJGJK-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-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): -0.6704392
• LogD (pH = 7.4): -0.6655852
• Log P: -0.665523
• 摩尔折射率: 87.3297 cm^3
• 极化性: 34.243576 Å^3
• 极化表面积: 92.43 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: -0.12
• LOG S: -0.64
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 3