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

• ChemBase编号: 463528
• 分子式: C16H20FN3O3
• 平均质量: 321.3467032
• 单一同位素质量: 321.14886974
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(ccc(c1)C)F)CO
• Canonical SMILES: OC[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1cc(C)ccc1F
• InChI: InChI=1S/C16H20FN3O3/c1-9-2-3-12(17)10(4-9)6-18-11-5-14-15(22)19-13(8-21)16(23)20(14)7-11/h2-4,11,13-14,18,21H,5-8H2,1H3,(H,19,22)/t11-,13+,14-/m0/s1
• InChIKey: XCFRJFTUJARDTA-YUTCNCBUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.054678
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8611605
• LogD (pH = 7.4): -1.1318626
• Log P: -0.3859666
• 摩尔折射率: 81.4478 cm^3
• 极化性: 31.515297 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: 0.7
• LOG S: 0.01
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4