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

• ChemBase编号: 727296
• 分子式: C16H29N5O2S
• 平均质量: 355.49876
• 单一同位素质量: 355.20419619
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3n(cnn3)C(C)C)CCN2CC(C)C)C1
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nncn1C(C)C)C
• InChI: InChI=1S/C16H29N5O2S/c1-12(2)7-19-5-6-20(15-10-24(22,23)9-14(15)19)8-16-18-17-11-21(16)13(3)4/h11-15H,5-10H2,1-4H3/t14-,15+/m1/s1
• InChIKey: JXRIQFGNCOJIOR-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3706048
• LogD (pH = 7.4): -0.2890672
• Log P: -0.2227399
• 摩尔折射率: 95.8993 cm^3
• 极化性: 37.75404 Å^3
• 极化表面积: 71.33 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: 6
• 质子供体: 0
• Log P: 0.91
• LOG S: -1.56
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5