{2-[(4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-2-oxoethyl}urea

• ChemBase编号: 373053
• 分子式: C15H22N4O5S
• 平均质量: 370.42398
• 单一同位素质量: 370.13109082
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CNC(=O)N)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: NC(=O)NCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccc(o1)C
• InChI: InChI=1S/C15H22N4O5S/c1-10-2-3-11(24-10)7-18-4-5-19(14(20)6-17-15(16)21)13-9-25(22,23)8-12(13)18/h2-3,12-13H,4-9H2,1H3,(H3,16,17,21)/t12-,13+/m1/s1
• InChIKey: BWXJKJSXPVCZJN-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[(4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-2-oxoethylurea
• 别名: N-{2-[(4aS*,7aR*)-4-[(5-methyl-2-furyl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.111945
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.468553
• LogD (pH = 7.4): -2.4112551
• Log P: -2.4104733
• 摩尔折射率: 88.885 cm^3
• 极化性: 35.34089 Å^3
• 极化表面积: 125.95 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: 2
• Log P: -1.1
• LOG S: -2.27
• 极化表面积: 125.95 Å^2
• 可自由旋转的化学键: 4