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

• ChemBase编号: 628948
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc(oc3)C)CCN2Cc2ccccc2)C1
• Canonical SMILES: Cc1occ(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C18H23N3O3S/c1-14-19-16(11-24-14)10-21-8-7-20(9-15-5-3-2-4-6-15)17-12-25(22,23)13-18(17)21/h2-6,11,17-18H,7-10,12-13H2,1H3/t17-,18+/m1/s1
• InChIKey: NBUREEPCOLQDLX-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.07745159
• LogD (pH = 7.4): 0.40126607
• Log P: 0.41255423
• 摩尔折射率: 94.8335 cm^3
• 极化性: 38.17488 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.1
• LOG S: -0.74
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4