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

• ChemBase编号: 426561
• 分子式: C19H32N4O3S
• 平均质量: 396.54738
• 单一同位素质量: 396.2195119
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC(C)C)CCN([C@H]2C1)Cc1nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CC(C)C
• InChI: InChI=1S/C19H32N4O3S/c1-4-5-6-18-20-10-15(21-18)11-22-7-8-23(19(24)9-14(2)3)17-13-27(25,26)12-16(17)22/h10,14,16-17H,4-9,11-13H2,1-3H3,(H,20,21)/t16-,17+/m0/s1
• InChIKey: SGBAYYRXBUHMSC-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(3-methylbutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(3-methylbutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(3-methylbutanoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 13.286472
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16583017
• LogD (pH = 7.4): 0.80523574
• Log P: 0.87641084
• 摩尔折射率: 104.3429 cm^3
• 极化性: 42.005493 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.94
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 7