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

• ChemBase编号: 677282
• 分子式: C17H22FN3O3
• 平均质量: 335.3732832
• 单一同位素质量: 335.1645198
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(ccc(c1)C)F)[C@@H](O)C
• Canonical SMILES: Cc1ccc(c(c1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)[C@@H](O)C)F
• InChI: InChI=1S/C17H22FN3O3/c1-9-3-4-13(18)11(5-9)7-19-12-6-14-16(23)20-15(10(2)22)17(24)21(14)8-12/h3-5,10,12,14-15,19,22H,6-8H2,1-2H3,(H,20,23)/t10-,12-,14-,15+/m0/s1
• InChIKey: NAWYYHYLBZTTFL-HQRZJTNHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.100388
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4446723
• LogD (pH = 7.4): -0.7152
• Log P: 0.034343947
• 摩尔折射率: 85.8666 cm^3
• 极化性: 33.343285 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.01
• LOG S: -0.29
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4