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

• ChemBase编号: 466601
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C)CCN([C@H]2C1)Cc1cnccc1
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C14H19N3O3S/c1-11(18)17-6-5-16(8-12-3-2-4-15-7-12)13-9-21(19,20)10-14(13)17/h2-4,7,13-14H,5-6,8-10H2,1H3/t13-,14+/m0/s1
• InChIKey: JADFHKBWAHXBIR-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-acetyl-4-(3-pyridinylmethyl)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): -1.5015118
• LogD (pH = 7.4): -1.4498253
• Log P: -1.4491249
• 摩尔折射率: 77.7073 cm^3
• 极化性: 31.49333 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.91
• LOG S: -0.69
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 2