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

• ChemBase编号: 348608
• 分子式: C22H24FN3O3
• 平均质量: 397.4426632
• 单一同位素质量: 397.18016986
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cc(c(cc1)C)F)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C22H24FN3O3/c1-13-2-3-15(8-18(13)23)11-24-16-10-20-21(28)25-19(22(29)26(20)12-16)9-14-4-6-17(27)7-5-14/h2-8,16,19-20,24,27H,9-12H2,1H3,(H,25,28)/t16-,19-,20-/m0/s1
• InChIKey: PKTHJKDASUEKGM-VDGAXYAQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.522543
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7951931
• LogD (pH = 7.4): 0.81506366
• Log P: 1.8140752
• 摩尔折射率: 106.504 cm^3
• 极化性: 41.030487 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 2.4
• LOG S: -1.99
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5