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

• ChemBase编号: 558881
• 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)Nc1c(F)cccc1)CO
• Canonical SMILES: OC[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccccc1F
• InChI: InChI=1S/C15H17FN4O4/c16-9-3-1-2-4-10(9)19-15(24)17-8-5-12-13(22)18-11(7-21)14(23)20(12)6-8/h1-4,8,11-12,21H,5-7H2,(H,18,22)(H2,17,19,24)/t8-,11+,12-/m0/s1
• InChIKey: KXGSRDZKLUDESR-AXTRIDKLSA-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-(2-fluorophenyl)urea
• IUPAC传统名: 3-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2-fluorophenyl)urea
• 别名: N-(2-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: 9.817318
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.2326329
• LogD (pH = 7.4): -1.2340853
• Log P: -1.2326143
• 摩尔折射率: 81.595 cm^3
• 极化性: 30.702442 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: -0.38
• LOG S: -1.06
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 3