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

• ChemBase编号: 818044
• 分子式: C22H23F2N3O3
• 平均质量: 415.4331264
• 单一同位素质量: 415.17074805
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(ccc(c1)F)F)COCc1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)COCc1ccccc1)F
• InChI: InChI=1S/C22H23F2N3O3/c23-16-6-7-18(24)15(8-16)10-25-17-9-20-21(28)26-19(22(29)27(20)11-17)13-30-12-14-4-2-1-3-5-14/h1-8,17,19-20,25H,9-13H2,(H,26,28)/t17-,19-,20-/m0/s1
• InChIKey: DJOQHAXJIFYIAD-IHPCNDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6945715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.64255434
• LogD (pH = 7.4): 1.0803611
• Log P: 1.5999914
• 摩尔折射率: 105.9868 cm^3
• 极化性: 40.907196 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.94
• LOG S: -2.3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7