(4aR,7aS)-1-(1H-imidazol-4-ylmethyl)-4-[5-(methoxymethyl)furan-2-carbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 825339
• 分子式: C17H22N4O5S
• 平均质量: 394.44538
• 单一同位素质量: 394.13109082
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3oc(cc3)COC)CCN([C@@H]2C1)Cc1nc[nH]c1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1c[nH]cn1
• InChI: InChI=1S/C17H22N4O5S/c1-25-8-13-2-3-16(26-13)17(22)21-5-4-20(7-12-6-18-11-19-12)14-9-27(23,24)10-15(14)21/h2-3,6,11,14-15H,4-5,7-10H2,1H3,(H,18,19)/t14-,15+/m1/s1
• InChIKey: PUYLHGMAQWKIAJ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(1H-imidazol-4-ylmethyl)-4-[5-(methoxymethyl)furan-2-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(1H-imidazol-4-ylmethyl)-4-[5-(methoxymethyl)furan-2-carbonyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(1H-imidazol-4-ylmethyl)-4-[5-(methoxymethyl)-2-furoyl]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): -2.2097147
• LogD (pH = 7.4): -1.5858088
• Log P: -1.5582517
• 摩尔折射率: 96.8028 cm^3
• 极化性: 38.088882 Å^3
• 极化表面积: 108.74 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: 7
• 质子供体: 1
• Log P: -1.35
• LOG S: -2.23
• 极化表面积: 108.74 Å^2
• 可自由旋转的化学键: 5