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

• ChemBase编号: 763983
• 分子式: C21H21ClFN3O2
• 平均质量: 401.8617432
• 单一同位素质量: 401.13063283
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(F)cccc1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccccc1F
• InChI: InChI=1S/C21H21ClFN3O2/c22-15-7-5-13(6-8-15)9-18-21(28)26-12-16(10-19(26)20(27)25-18)24-11-14-3-1-2-4-17(14)23/h1-8,16,18-19,24H,9-12H2,(H,25,27)/t16-,18-,19-/m0/s1
• InChIKey: CPYLCVBTMDJIOD-WDSOQIARSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.945713
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.04784387
• LogD (pH = 7.4): 1.6827608
• Log P: 2.4026153
• 摩尔折射率: 104.2867 cm^3
• 极化性: 40.536873 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: 3.28
• LOG S: -2.36
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5