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

• ChemBase编号: 333984
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CN(C)C)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: CN(CC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccc(o1)C)C
• InChI: InChI=1S/C16H25N3O4S/c1-12-4-5-13(23-12)8-18-6-7-19(16(20)9-17(2)3)15-11-24(21,22)10-14(15)18/h4-5,14-15H,6-11H2,1-3H3/t14-,15+/m1/s1
• InChIKey: BEOHEFARUSPIKN-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(dimethylamino)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-(dimethylamino)acetyl]-4-[(5-methylfuran-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: N,N-dimethyl-2-[(4aS*,7aR*)-4-[(5-methyl-2-furyl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8148967
• LogD (pH = 7.4): -1.1020945
• Log P: -1.0801461
• 摩尔折射率: 90.8338 cm^3
• 极化性: 36.248707 Å^3
• 极化表面积: 74.07 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: 6
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.26
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 4