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

• ChemBase编号: 848991
• 分子式: C15H17FN4O4
• 平均质量: 336.3182832
• 单一同位素质量: 336.12338326
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(F)ccc1)CO
• Canonical SMILES: OC[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C15H17FN4O4/c16-8-2-1-3-9(4-8)17-15(24)18-10-5-12-13(22)19-11(7-21)14(23)20(12)6-10/h1-4,10-12,21H,5-7H2,(H,19,22)(H2,17,18,24)/t10-,11+,12-/m0/s1
• InChIKey: GZTAKKFXYKCSJP-TUAOUCFPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.118252
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.2326236
• LogD (pH = 7.4): -1.2333497
• Log P: -1.2326143
• 摩尔折射率: 81.595 cm^3
• 极化性: 30.701843 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: 0.07
• LOG S: -0.94
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 3