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

• ChemBase编号: 572325
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3oc(cc3)Cn3nccc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C16H20N4O4S/c1-18-7-8-20(14-11-25(22,23)10-13(14)18)16(21)15-4-3-12(24-15)9-19-6-2-5-17-19/h2-6,13-14H,7-11H2,1H3/t13-,14+/m1/s1
• InChIKey: KKXBBAXESQJGDZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-methyl-4-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 摩尔折射率: 101.7065 cm^3
• 极化性: 35.446438 Å^3
• 极化表面积: 88.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.017399
• LogD (pH = 7.4): -0.96981186
• Log P: -0.9691703

Provided by Chembridge

• 极化表面积: 88.65 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0
• Log P: -0.76
• LOG S: -2.52