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

• ChemBase编号: 660715
• 分子式: C19H25FN4O3
• 平均质量: 376.4252032
• 单一同位素质量: 376.1910689
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)NCc1cc(F)ccc1)CC(C)C
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)NCc1cccc(c1)F)C
• InChI: InChI=1S/C19H25FN4O3/c1-11(2)6-15-18(26)24-10-14(8-16(24)17(25)23-15)22-19(27)21-9-12-4-3-5-13(20)7-12/h3-5,7,11,14-16H,6,8-10H2,1-2H3,(H,23,25)(H2,21,22,27)/t14-,15+,16-/m0/s1
• InChIKey: INVCUKPGFBLZFT-XHSDSOJGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.115838
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.77530956
• LogD (pH = 7.4): 0.7752365
• Log P: 0.7753105
• 摩尔折射率: 96.7791 cm^3
• 极化性: 37.320385 Å^3
• 极化表面积: 90.54 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: 3
• 质子供体: 3
• Log P: 2.38
• LOG S: -2.41
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4