(4aR,7aS)-1-[(3,5-dimethylphenyl)methyl]-4-(1H-imidazol-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 677752
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(Cc3cc(cc(c3)C)C)CCN2Cc2ncc[nH]2)C1
• Canonical SMILES: Cc1cc(CN2CCN([C@@H]3[C@H]2CS(=O)(=O)C3)Cc2ncc[nH]2)cc(c1)C
• InChI: InChI=1S/C19H26N4O2S/c1-14-7-15(2)9-16(8-14)10-22-5-6-23(11-19-20-3-4-21-19)18-13-26(24,25)12-17(18)22/h3-4,7-9,17-18H,5-6,10-13H2,1-2H3,(H,20,21)/t17-,18+/m1/s1
• InChIKey: NNWKGHWMDAQXKP-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(3,5-dimethylphenyl)methyl]-4-(1H-imidazol-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[(3,5-dimethylphenyl)methyl]-4-(1H-imidazol-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3,5-dimethylbenzyl)-4-(1H-imidazol-2-ylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 12.618167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.010497906
• LogD (pH = 7.4): 1.1986113
• Log P: 1.2476654
• 摩尔折射率: 102.5698 cm^3
• 极化性: 40.76362 Å^3
• 极化表面积: 69.3 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: 1.38
• LOG S: -2.1
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4