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

• ChemBase编号: 641339
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(nc[nH]3)C)CCN2Cc2ccncc2)C1
• Canonical SMILES: Cc1nc[nH]c1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1
• InChI: InChI=1S/C17H23N5O2S/c1-13-15(20-12-19-13)9-22-7-6-21(8-14-2-4-18-5-3-14)16-10-25(23,24)11-17(16)22/h2-5,12,16-17H,6-11H2,1H3,(H,19,20)/t16-,17+/m1/s1
• InChIKey: CTUKSRUYROGNNS-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(5-methyl-3H-imidazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(4-pyridinylmethyl)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): -2.047326
• LogD (pH = 7.4): -1.0713586
• Log P: -1.0186449
• 摩尔折射率: 95.4725 cm^3
• 极化性: 38.11388 Å^3
• 极化表面积: 82.19 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: 6
• 质子供体: 1
• Log P: -1.46
• LOG S: 0.44
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4