3-[(3S,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(5-fluoro-2-methylphenyl)urea

• ChemBase编号: 854483
• 分子式: C16H19FN4O4
• 平均质量: 350.3448632
• 单一同位素质量: 350.13903333
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(ccc1C)F)CO
• Canonical SMILES: OC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1cc(F)ccc1C
• InChI: InChI=1S/C16H19FN4O4/c1-8-2-3-9(17)4-11(8)20-16(25)18-10-5-13-14(23)19-12(7-22)15(24)21(13)6-10/h2-4,10,12-13,22H,5-7H2,1H3,(H,19,23)(H2,18,20,25)/t10-,12-,13-/m0/s1
• InChIKey: SFNUBPVKMRFODP-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-(5-fluoro-2-methylphenyl)urea
• IUPAC传统名: 3-[(3S,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(5-fluoro-2-methylphenyl)urea
• 别名: N-(5-fluoro-2-methylphenyl)-N'-[(3S,7S,8aS)-3-(hydroxymethyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]urea

理论计算性质

JChem

• Acid pKa: 10.06793
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.7192033
• LogD (pH = 7.4): -0.7200185
• Log P: -0.71919286
• 摩尔折射率: 86.6362 cm^3
• 极化性: 32.44772 Å^3
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.01
• LOG S: -1.73
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 3