3-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-[3-(methylsulfanyl)phenyl]urea

• ChemBase编号: 454168
• 分子式: C22H24N4O4S
• 平均质量: 440.51536
• 单一同位素质量: 440.15182627
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(SC)ccc1)Cc1ccc(cc1)O
• Canonical SMILES: CSc1cccc(c1)NC(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C22H24N4O4S/c1-31-17-4-2-3-14(10-17)23-22(30)24-15-11-19-20(28)25-18(21(29)26(19)12-15)9-13-5-7-16(27)8-6-13/h2-8,10,15,18-19,27H,9,11-12H2,1H3,(H,25,28)(H2,23,24,30)/t15-,18+,19-/m0/s1
• InChIKey: VIQCSOOBGKRAPK-IPELMVKDSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-[3-(methylsulfanyl)phenyl]urea
• IUPAC传统名: 3-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-[3-(methylsulfanyl)phenyl]urea
• 别名: N-[(3R,7S,8aS)-3-(4-hydroxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-[3-(methylthio)phenyl]urea

理论计算性质

JChem

• Acid pKa: 9.481358
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.6525271
• LogD (pH = 7.4): 1.6490256
• Log P: 1.6525719
• 摩尔折射率: 119.1937 cm^3
• 极化性: 45.312077 Å^3
• 极化表面积: 110.77 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: 4
• 质子供体: 4
• Log P: 1.88
• LOG S: -2.8
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 4