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

• ChemBase编号: 610693
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3onc(c3)C)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C15H23N3O4S/c1-3-4-17-5-6-18(14-10-23(20,21)9-13(14)17)15(19)8-12-7-11(2)16-22-12/h7,13-14H,3-6,8-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: VIDFQIJIIYKAGT-KGLIPLIRSA-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-propyl-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-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3-methyl-5-isoxazolyl)acetyl]-4-propyloctahydrothieno[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): -1.0809952
• LogD (pH = 7.4): -0.8306781
• Log P: -0.8263388
• 摩尔折射率: 85.1571 cm^3
• 极化性: 33.874023 Å^3
• 极化表面积: 83.72 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: 0.07
• LOG S: -3.06
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4