(4aS,7aR)-1-(3,5-dimethylbenzoyl)-4-(pyridin-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 663686
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(cc(c3)C)C)CCN([C@@H]2C1)Cc1ncccc1
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1
• InChI: InChI=1S/C21H25N3O3S/c1-15-9-16(2)11-17(10-15)21(25)24-8-7-23(12-18-5-3-4-6-22-18)19-13-28(26,27)14-20(19)24/h3-6,9-11,19-20H,7-8,12-14H2,1-2H3/t19-,20+/m1/s1
• InChIKey: QVNFZHSKOWGPEN-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3,5-dimethylbenzoyl)-4-(pyridin-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3,5-dimethylbenzoyl)-4-(pyridin-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3,5-dimethylbenzoyl)-4-(2-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): 1.4892687
• LogD (pH = 7.4): 1.5130519
• Log P: 1.5133641
• 摩尔折射率: 107.938 cm^3
• 极化性: 42.523598 Å^3
• 极化表面积: 70.58 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: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -1.44
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3