(3R,7S,8aS)-7-{[(3-fluoro-4-methylphenyl)methyl]amino}-3-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 689464
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cc(c(cc1)C)F)C
• Canonical SMILES: C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C16H20FN3O2/c1-9-3-4-11(5-13(9)17)7-18-12-6-14-15(21)19-10(2)16(22)20(14)8-12/h3-5,10,12,14,18H,6-8H2,1-2H3,(H,19,21)/t10-,12+,14+/m1/s1
• InChIKey: AEBFHDCRTGNDEK-OSMZGAPFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,7S,8aS)-7-{[(3-fluoro-4-methylphenyl)methyl]amino}-3-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,7S,8aS)-7-{[(3-fluoro-4-methylphenyl)methyl]amino}-3-methyl-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (3R,7S,8aS)-7-[(3-fluoro-4-methylbenzyl)amino]-3-methylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 10.575811
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1502526
• LogD (pH = 7.4): -0.5385828
• Log P: 0.6428884
• 摩尔折射率: 79.9041 cm^3
• 极化性: 30.852867 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.65
• LOG S: -0.44
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3