(3S,7S,8aS)-7-{[(2-fluoro-5-methylphenyl)methyl]amino}-3-propyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 514205
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(ccc(c1)C)F)CCC
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1cc(C)ccc1F
• InChI: InChI=1S/C18H24FN3O2/c1-3-4-15-18(24)22-10-13(8-16(22)17(23)21-15)20-9-12-7-11(2)5-6-14(12)19/h5-7,13,15-16,20H,3-4,8-10H2,1-2H3,(H,21,23)/t13-,15-,16-/m0/s1
• InChIKey: NUKWZIPUTAAPJX-BPUTZDHNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S,8aS)-7-{[(2-fluoro-5-methylphenyl)methyl]amino}-3-propyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,7S,8aS)-7-{[(2-fluoro-5-methylphenyl)methyl]amino}-3-propyl-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (3S,7S,8aS)-7-[(2-fluoro-5-methylbenzyl)amino]-3-propylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 10.571298
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.84765786
• LogD (pH = 7.4): 0.8826441
• Log P: 1.725316
• 摩尔折射率: 89.0291 cm^3
• 极化性: 34.51682 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.71
• LOG S: -1.59
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3