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

• ChemBase编号: 772899
• 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)CCCCC)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: CCCCCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C18H27N3O3S/c1-2-3-4-7-18(22)21-10-9-20(12-15-6-5-8-19-11-15)16-13-25(23,24)14-17(16)21/h5-6,8,11,16-17H,2-4,7,9-10,12-14H2,1H3/t16-,17+/m1/s1
• InChIKey: KQXLLGXJFJRQRX-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-hexanoyl-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-hexanoyl-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-hexanoyl-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): 0.5373736
• LogD (pH = 7.4): 0.5844821
• Log P: 0.58511686
• 摩尔折射率: 96.1372 cm^3
• 极化性: 38.833622 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -1.61
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6