(4aS,7aR)-1-[2-(1H-imidazol-1-yl)acetyl]-4-(2-methylpropanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 669914
• 分子式: C15H22N4O4S
• 平均质量: 354.42458
• 单一同位素质量: 354.1361762
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)C(=O)Cn1cncc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C)Cn1cncc1
• InChI: InChI=1S/C15H22N4O4S/c1-11(2)15(21)19-6-5-18(12-8-24(22,23)9-13(12)19)14(20)7-17-4-3-16-10-17/h3-4,10-13H,5-9H2,1-2H3/t12-,13+/m0/s1
• InChIKey: FMGBDYALXOOIJJ-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.229539
• LogD (pH = 7.4): -1.765105
• Log P: -1.7057283
• 摩尔折射率: 86.0746 cm^3
• 极化性: 34.500885 Å^3
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.03
• LOG S: -2.21
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 3