(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-4-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 343713
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(Cc3ncc[nH]3)CCN2Cc2cn(nc2)CC=C)C1
• Canonical SMILES: C=CCn1ncc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ncc[nH]1
• InChI: InChI=1S/C17H24N6O2S/c1-2-5-23-10-14(8-20-23)9-21-6-7-22(11-17-18-3-4-19-17)16-13-26(24,25)12-15(16)21/h2-4,8,10,15-16H,1,5-7,9,11-13H2,(H,18,19)/t15-,16+/m0/s1
• InChIKey: RBJCHERAORDLMC-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618166
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3909173
• LogD (pH = 7.4): -0.648235
• Log P: -0.6200675
• 摩尔折射率: 110.5535 cm^3
• 极化性: 39.34752 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.77
• LOG S: -1.59
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 6