(4aS,7aR)-1-[(5-ethylpyridin-2-yl)methyl]-4-(2-methylpropanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 722742
• 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)C(C)C)CCN([C@H]2C1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C
• InChI: InChI=1S/C18H27N3O3S/c1-4-14-5-6-15(19-9-14)10-20-7-8-21(18(22)13(2)3)17-12-25(23,24)11-16(17)20/h5-6,9,13,16-17H,4,7-8,10-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: XOUXMKJAQNQCSQ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(5-ethylpyridin-2-yl)methyl]-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(5-ethylpyridin-2-yl)methyl]-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-ethyl-2-pyridinyl)methyl]-4-isobutyryloctahydrothieno[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): 0.7776968
• LogD (pH = 7.4): 0.8331017
• Log P: 0.8338591
• 摩尔折射率: 96.0287 cm^3
• 极化性: 38.75852 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.96
• LOG S: -1.39
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4