(4aR,7aS)-1-cyclopropanecarbonyl-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: 359427
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CC3)CCN([C@H]2C1)Cc1n(cnn1)C(C)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nncn1C(C)C)C1CC1
• InChI: InChI=1S/C16H25N5O3S/c1-11(2)21-10-17-18-15(21)7-19-5-6-20(16(22)12-3-4-12)14-9-25(23,24)8-13(14)19/h10-14H,3-9H2,1-2H3/t13-,14+/m0/s1
• InChIKey: KKEXFZFGPAGUAL-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopropanecarbonyl-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: (4aR,7aS)-1-cyclopropanecarbonyl-4-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-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): -1.4622176
• LogD (pH = 7.4): -1.460376
• Log P: -1.4603525
• 摩尔折射率: 93.8255 cm^3
• 极化性: 36.773605 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: 0.09
• LOG S: -3.27
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 4