(4aR,7aS)-1-benzyl-4-(5-methyl-1,2-oxazole-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 601198
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3noc(c3)C)CCN([C@@H]2C1)Cc1ccccc1
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C18H21N3O4S/c1-13-9-15(19-25-13)18(22)21-8-7-20(10-14-5-3-2-4-6-14)16-11-26(23,24)12-17(16)21/h2-6,9,16-17H,7-8,10-12H2,1H3/t16-,17+/m1/s1
• InChIKey: AIVMFCCAZNEWSJ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-benzyl-4-(5-methyl-1,2-oxazole-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-benzyl-4-(5-methyl-1,2-oxazole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-benzyl-4-[(5-methyl-3-isoxazolyl)carbonyl]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): 0.505631
• LogD (pH = 7.4): 0.5717671
• Log P: 0.5726789
• 摩尔折射率: 96.7544 cm^3
• 极化性: 37.70658 Å^3
• 极化表面积: 83.72 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: 6
• 质子供体: 0
• Log P: -0.36
• LOG S: -2.94
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3