(4aR,7aS)-1-(2-methylpropanoyl)-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: 476301
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)Cc1n(cnn1)C(C)C
• Canonical SMILES: CC(C(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nncn1C(C)C)C
• InChI: InChI=1S/C16H27N5O3S/c1-11(2)16(22)20-6-5-19(13-8-25(23,24)9-14(13)20)7-15-18-17-10-21(15)12(3)4/h10-14H,5-9H2,1-4H3/t13-,14+/m0/s1
• InChIKey: CINAOPRVFWQKPW-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methylpropanoyl)-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-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyryl-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): -0.9984917
• LogD (pH = 7.4): -0.99665016
• Log P: -0.9966266
• 摩尔折射率: 95.6277 cm^3
• 极化性: 37.48721 Å^3
• 极化表面积: 88.4 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: 6
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.41
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 4