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

• ChemBase编号: 781675
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCC(C)C)CCN([C@@H]2C1)Cc1ccncc1
• Canonical SMILES: CC(CCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1)C
• InChI: InChI=1S/C18H27N3O3S/c1-14(2)3-4-18(22)21-10-9-20(11-15-5-7-19-8-6-15)16-12-25(23,24)13-17(16)21/h5-8,14,16-17H,3-4,9-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: AMFSXWXNCSBEAT-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(4-methylpentanoyl)-4-(pyridin-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(4-methylpentanoyl)-4-(pyridin-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(4-methylpentanoyl)-4-(4-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): 0.35790572
• LogD (pH = 7.4): 0.42661843
• Log P: 0.4275673
• 摩尔折射率: 96.0848 cm^3
• 极化性: 38.833374 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.44
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5