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

• ChemBase编号: 436430
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(SC)cc1)CO
• Canonical SMILES: CSc1ccc(cc1)NC(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)CO
• InChI: InChI=1S/C16H20N4O4S/c1-25-11-4-2-9(3-5-11)17-16(24)18-10-6-13-14(22)19-12(8-21)15(23)20(13)7-10/h2-5,10,12-13,21H,6-8H2,1H3,(H,19,22)(H2,17,18,24)/t10-,12-,13-/m0/s1
• InChIKey: ZNRREQUURSSKSC-DRZSPHRISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.480667
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.7471031
• LogD (pH = 7.4): -0.74741846
• Log P: -0.7470991
• 摩尔折射率: 94.1375 cm^3
• 极化性: 35.795383 Å^3
• 极化表面积: 110.77 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: 4
• 质子供体: 4
• Log P: 0.18
• LOG S: -1.75
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 3