(4aS,7aR)-1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 411049
• 分子式: C14H25N5O2S
• 平均质量: 327.4456
• 单一同位素质量: 327.17289607
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(CCN2Cc2n(cnn2)C)CC(C)C)C1
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nncn1C)C
• InChI: InChI=1S/C14H25N5O2S/c1-11(2)6-18-4-5-19(7-14-16-15-10-17(14)3)13-9-22(20,21)8-12(13)18/h10-13H,4-9H2,1-3H3/t12-,13+/m1/s1
• InChIKey: MHYQAHIAKJTDCU-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyl-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.1454175
• LogD (pH = 7.4): -1.062668
• Log P: -0.9961229
• 摩尔折射率: 86.7319 cm^3
• 极化性: 34.08432 Å^3
• 极化表面积: 71.33 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 0.03
• LOG S: -0.6
• 极化表面积: 71.33 Å^2