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

• ChemBase编号: 824020
• 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(Cc3nc[nH]c3)CCN2Cc2cc(cc(c2)C)C)C1
• Canonical SMILES: Cc1cc(CN2CCN([C@H]3[C@@H]2CS(=O)(=O)C3)Cc2c[nH]cn2)cc(c1)C
• InChI: InChI=1S/C19H26N4O2S/c1-14-5-15(2)7-16(6-14)9-22-3-4-23(10-17-8-20-13-21-17)19-12-26(24,25)11-18(19)22/h5-8,13,18-19H,3-4,9-12H2,1-2H3,(H,20,21)/t18-,19+/m0/s1
• InChIKey: QLZVCHUTEBDJAA-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3,5-dimethylphenyl)methyl]-4-(1H-imidazol-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3,5-dimethylphenyl)methyl]-4-(1H-imidazol-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3,5-dimethylbenzyl)-4-(1H-imidazol-4-ylmethyl)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): -0.012214367
• LogD (pH = 7.4): 1.2027795
• Log P: 1.2559708
• 摩尔折射率: 102.7206 cm^3
• 极化性: 40.76283 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: 0.49
• LOG S: -1.34
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4