(4aS,7aR)-1-(dimethyl-1,2-oxazole-4-carbonyl)-4-(pyridin-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 748933
• 分子式: C18H22N4O4S
• 平均质量: 390.45668
• 单一同位素质量: 390.1361762
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(onc3C)C)CCN([C@@H]2C1)Cc1ncccc1
• Canonical SMILES: Cc1onc(c1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1)C
• InChI: InChI=1S/C18H22N4O4S/c1-12-17(13(2)26-20-12)18(23)22-8-7-21(9-14-5-3-4-6-19-14)15-10-27(24,25)11-16(15)22/h3-6,15-16H,7-11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: ZNRXDIZHBPBOSJ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(dimethyl-1,2-oxazole-4-carbonyl)-4-(pyridin-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(dimethyl-1,2-oxazole-4-carbonyl)-4-(pyridin-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-4-(2-pyridinylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8388268
• LogD (pH = 7.4): -0.8182706
• Log P: -0.81800175
• 摩尔折射率: 99.0388 cm^3
• 极化性: 38.597786 Å^3
• 极化表面积: 96.61 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: -1.4
• LOG S: -0.86
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 3