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

• ChemBase编号: 556909
• 分子式: C18H24F2N4O2
• 平均质量: 366.4055664
• 单一同位素质量: 366.18673247
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(cc(cc1)F)F)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccc(cc1F)F
• InChI: InChI=1S/C18H24F2N4O2/c19-12-5-4-11(14(20)7-12)9-22-13-8-16-17(25)23-15(3-1-2-6-21)18(26)24(16)10-13/h4-5,7,13,15-16,22H,1-3,6,8-10,21H2,(H,23,25)/t13-,15-,16-/m0/s1
• InChIKey: KDRCIJWWJYAOHH-BPUTZDHNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.822924
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.1785865
• LogD (pH = 7.4): -2.980508
• Log P: -0.31386125
• 摩尔折射率: 92.3915 cm^3
• 极化性: 35.852425 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.99
• LOG S: -0.15
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7