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

• ChemBase编号: 680216
• 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(Cc3c(n(nc3)CCC)C)CCN2Cc2nc[nH]c2)C1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1c[nH]cn1
• InChI: InChI=1S/C18H28N6O2S/c1-3-4-24-14(2)15(7-21-24)9-22-5-6-23(10-16-8-19-13-20-16)18-12-27(25,26)11-17(18)22/h7-8,13,17-18H,3-6,9-12H2,1-2H3,(H,19,20)/t17-,18+/m0/s1
• InChIKey: BOGVYJLNYKTMEV-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908468
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.118506
• LogD (pH = 7.4): -0.2969173
• Log P: -0.2641202
• 摩尔折射率: 115.9639 cm^3
• 极化性: 41.273304 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: -0.96
• LOG S: -1.54
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 6