(4aS,7aR)-1-(1H-imidazol-4-ylmethyl)-4-(3-methylbutanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 527160
• 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)CC(C)C)CCN([C@H]2C1)Cc1nc[nH]c1
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1c[nH]cn1)C
• InChI: InChI=1S/C15H24N4O3S/c1-11(2)5-15(20)19-4-3-18(7-12-6-16-10-17-12)13-8-23(21,22)9-14(13)19/h6,10-11,13-14H,3-5,7-9H2,1-2H3,(H,16,17)/t13-,14+/m0/s1
• InChIKey: KXTHLZHFQHZEOU-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1H-imidazol-4-ylmethyl)-4-(3-methylbutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1H-imidazol-4-ylmethyl)-4-(3-methylbutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(1H-imidazol-4-ylmethyl)-4-(3-methylbutanoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 12.908468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4883904
• LogD (pH = 7.4): -0.8639298
• Log P: -0.8363271
• 摩尔折射率: 86.0733 cm^3
• 极化性: 34.745197 Å^3
• 极化表面积: 86.37 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: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.66
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4