(4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 739377
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cn3ncnc3)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cn1cncn1
• InChI: InChI=1S/C16H21N5O4S/c1-12-2-3-13(25-12)6-19-4-5-21(15-9-26(23,24)8-14(15)19)16(22)7-20-11-17-10-18-20/h2-3,10-11,14-15H,4-9H2,1H3/t14-,15+/m1/s1
• InChIKey: XTHIFHJQGSSEAO-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-[2-(1,2,4-triazol-1-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(5-methyl-2-furyl)methyl]-4-(1H-1,2,4-triazol-1-ylacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

Provided by Chembridge

• LOG S: -2.65
• 极化表面积: 101.54 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 0
• Log P: -0.73

JChem

• 摩尔折射率: 104.9812 cm^3
• 极化性: 36.63996 Å^3
• 极化表面积: 101.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6088204
• LogD (pH = 7.4): -1.5564394
• Log P: -1.5557294