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

• ChemBase编号: 634153
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)Cc1n(ccn1)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nccn1C)C(C)C
• InChI: InChI=1S/C15H24N4O3S/c1-11(2)15(20)19-7-6-18(8-14-16-4-5-17(14)3)12-9-23(21,22)10-13(12)19/h4-5,11-13H,6-10H2,1-3H3/t12-,13+/m0/s1
• InChIKey: MOLABONPSHIUAC-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(1-methylimidazol-2-yl)methyl]-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyryl-4-[(1-methyl-1H-imidazol-2-yl)methyl]octahydrothieno[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): -1.3646475
• LogD (pH = 7.4): -0.82768327
• Log P: -0.8095579
• 摩尔折射率: 86.2441 cm^3
• 极化性: 34.668022 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.16
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3