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

• ChemBase编号: 575070
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(OC)ccc3)CCN2Cc2c(nc[nH]2)C)C1
• Canonical SMILES: COc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H26N4O3S/c1-14-17(21-13-20-14)10-23-7-6-22(18-11-27(24,25)12-19(18)23)9-15-4-3-5-16(8-15)26-2/h3-5,8,13,18-19H,6-7,9-12H2,1-2H3,(H,20,21)/t18-,19+/m0/s1
• InChIKey: AFMYWQNMLRACGL-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055382
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0555854
• LogD (pH = 7.4): -0.014070227
• Log P: 0.04135623
• 摩尔折射率: 104.0926 cm^3
• 极化性: 41.52755 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.06
• LOG S: -0.99
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5