N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-fluoro-3-(trifluoromethyl)benzamide

• ChemBase编号: 753770
• 分子式: C17H17F4N3O4
• 平均质量: 403.3281928
• 单一同位素质量: 403.11551892
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(C(F)(F)F)c(cc1)F)C2)[C@H](O)C
• Canonical SMILES: O=C(c1ccc(c(c1)C(F)(F)F)F)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)[C@H](O)C
• InChI: InChI=1S/C17H17F4N3O4/c1-7(25)13-16(28)24-6-9(5-12(24)15(27)23-13)22-14(26)8-2-3-11(18)10(4-8)17(19,20)21/h2-4,7,9,12-13,25H,5-6H2,1H3,(H,22,26)(H,23,27)/t7-,9+,12+,13+/m1/s1
• InChIKey: QGTFXNQXUAJGSG-RUNRMZSQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-fluoro-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-4-fluoro-3-(trifluoromethyl)benzamide
• 别名: 4-fluoro-N-{(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.15916
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.008200123
• LogD (pH = 7.4): 0.0016494582
• Log P: 0.008284691
• 摩尔折射率: 87.5262 cm^3
• 极化性: 32.56418 Å^3
• 极化表面积: 98.74 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: 1.2
• LOG S: -3.08
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3