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

• ChemBase编号: 539125
• 分子式: C23H26FN3O3
• 平均质量: 411.4692432
• 单一同位素质量: 411.19581993
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(ccc(c1)C)F)COCc1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)COCc1ccccc1)F
• InChI: InChI=1S/C23H26FN3O3/c1-15-7-8-19(24)17(9-15)11-25-18-10-21-22(28)26-20(23(29)27(21)12-18)14-30-13-16-5-3-2-4-6-16/h2-9,18,20-21,25H,10-14H2,1H3,(H,26,28)/t18-,20-,21-/m0/s1
• InChIKey: AMPCPGZKFQNAPM-JBACZVJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.271607
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.49389762
• LogD (pH = 7.4): 1.236077
• Log P: 2.0789146
• 摩尔折射率: 110.8116 cm^3
• 极化性: 42.94747 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: 3.3
• LOG S: -2.42
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7