(4aS,7aR)-1-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 673094
• 分子式: C18H29N3O4S
• 平均质量: 383.50556
• 单一同位素质量: 383.18787742
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)C)c(oc(c1)CN(CC)CC)C
• Canonical SMILES: CCN(Cc1oc(c(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C)C)CC
• InChI: InChI=1S/C18H29N3O4S/c1-5-20(6-2)10-14-9-15(13(3)25-14)18(22)21-8-7-19(4)16-11-26(23,24)12-17(16)21/h9,16-17H,5-8,10-12H2,1-4H3/t16-,17+/m1/s1
• InChIKey: TTYDMDZUABKJRJ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: N-ethyl-N-[(5-methyl-4-{[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2-furyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5217794
• LogD (pH = 7.4): -0.2770377
• Log P: -0.1869306
• 摩尔折射率: 101.5026 cm^3
• 极化性: 39.70759 Å^3
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.67
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 5