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

• ChemBase编号: 790619
• 分子式: C18H23N3O5S
• 平均质量: 393.45732
• 单一同位素质量: 393.13584185
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3onc(c3)C)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: Cc1noc(c1)CC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccc(o1)C
• InChI: InChI=1S/C18H23N3O5S/c1-12-7-15(26-19-12)8-18(22)21-6-5-20(9-14-4-3-13(2)25-14)16-10-27(23,24)11-17(16)21/h3-4,7,16-17H,5-6,8-11H2,1-2H3/t16-,17+/m1/s1
• InChIKey: YWNONDSESZONTH-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-[(5-methylfuran-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(5-methyl-2-furyl)methyl]-4-[(3-methyl-5-isoxazolyl)acetyl]octahydrothieno[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): -0.7691852
• LogD (pH = 7.4): -0.7220237
• Log P: -0.7213881
• 摩尔折射率: 98.0377 cm^3
• 极化性: 38.441536 Å^3
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.58
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 4