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

• ChemBase编号: 675857
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3cnccc3)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1cccnc1
• InChI: InChI=1S/C19H23N3O4S/c1-14-4-5-16(26-14)11-21-7-8-22(18-13-27(24,25)12-17(18)21)19(23)9-15-3-2-6-20-10-15/h2-6,10,17-18H,7-9,11-13H2,1H3/t17-,18+/m1/s1
• InChIKey: BZCFBFZHKBZBKB-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-[2-(pyridin-3-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-(pyridin-3-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(5-methyl-2-furyl)methyl]-4-(pyridin-3-ylacetyl)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): -0.49384758
• LogD (pH = 7.4): -0.3569165
• Log P: -0.3549772
• 摩尔折射率: 99.9698 cm^3
• 极化性: 39.72133 Å^3
• 极化表面积: 83.72 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: 0.42
• LOG S: -1.1
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4