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

• ChemBase编号: 320238
• 分子式: C18H28N6O2S
• 平均质量: 392.51892
• 单一同位素质量: 392.19944517
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(Cc3nc[nH]c3)CCN2Cc2n[nH]c(c2)C(C)(C)C)C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1n[nH]c(c1)C(C)(C)C)Cc1c[nH]cn1
• InChI: InChI=1S/C18H28N6O2S/c1-18(2,3)17-6-13(21-22-17)8-23-4-5-24(9-14-7-19-12-20-14)16-11-27(25,26)10-15(16)23/h6-7,12,15-16H,4-5,8-11H2,1-3H3,(H,19,20)(H,21,22)/t15-,16+/m0/s1
• InChIKey: PIQCZVSWZFHWNW-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.867658
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.59849906
• LogD (pH = 7.4): 0.051421512
• Log P: 0.07984137
• 摩尔折射率: 104.3468 cm^3
• 极化性: 41.351578 Å^3
• 极化表面积: 97.98 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: 2
• Log P: -0.64
• LOG S: -1.82
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 5