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

• ChemBase编号: 646848
• 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)NCc1cc(c(cc1)F)F)COCc1ccccc1
• Canonical SMILES: O=C1[C@H](COCc2ccccc2)NC(=O)[C@H]2N1C[C@H](C2)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H23F2N3O3/c23-17-7-6-15(8-18(17)24)10-25-16-9-20-21(28)26-19(22(29)27(20)11-16)13-30-12-14-4-2-1-3-5-14/h1-8,16,19-20,25H,9-13H2,(H,26,28)/t16-,19-,20-/m0/s1
• InChIKey: MPZKFNFZFFHKRT-VDGAXYAQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.920391
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0641071
• LogD (pH = 7.4): 0.6207213
• Log P: 1.5485467
• 摩尔折射率: 105.9868 cm^3
• 极化性: 40.904846 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: 2.88
• LOG S: -2.41
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7