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

• ChemBase编号: 630869
• 分子式: C14H22N6O4S
• 平均质量: 370.42728
• 单一同位素质量: 370.14232421
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CNC(=O)N)CCN([C@@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: NC(=O)NCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C14H22N6O4S/c1-9-10(18-8-17-9)5-19-2-3-20(13(21)4-16-14(15)22)12-7-25(23,24)6-11(12)19/h8,11-12H,2-7H2,1H3,(H,17,18)(H3,15,16,22)/t11-,12+/m1/s1
• InChIKey: IUJVMHJZDGBKDF-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(4aS,7aR)-4-[(4-methyl-1H-imidazol-5-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-methyl-3H-imidazol-4-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-2-oxoethylurea
• 别名: N-{2-[(4aS*,7aR*)-4-[(4-methyl-1H-imidazol-5-yl)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: 13.86172
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.501143
• LogD (pH = 7.4): -3.7824292
• Log P: -3.73738
• 摩尔折射率: 88.7682 cm^3
• 极化性: 35.29507 Å^3
• 极化表面积: 141.49 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: 3
• Log P: -2.64
• LOG S: -0.96
• 极化表面积: 141.49 Å^2
• 可自由旋转的化学键: 4