N-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,4,5-trifluorobenzamide

• ChemBase编号: 557426
• 分子式: C16H16F3N3O4
• 平均质量: 371.3111496
• 单一同位素质量: 371.10929067
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(cc(c(c1)F)F)F)C2)[C@@H](O)C
• Canonical SMILES: C[C@@H]([C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cc(F)c(cc1F)F)O
• InChI: InChI=1S/C16H16F3N3O4/c1-6(23)13-16(26)22-5-7(2-12(22)15(25)21-13)20-14(24)8-3-10(18)11(19)4-9(8)17/h3-4,6-7,12-13,23H,2,5H2,1H3,(H,20,24)(H,21,25)/t6-,7-,12-,13+/m0/s1
• InChIKey: HIDNMDIPSGYKEO-OJAMJJRASA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,4,5-trifluorobenzamide
• IUPAC传统名: N-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2,4,5-trifluorobenzamide
• 别名: 2,4,5-trifluoro-N-{(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}benzamide

理论计算性质

JChem

• Acid pKa: 8.791537
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.58435655
• LogD (pH = 7.4): -0.5994355
• Log P: -0.5841599
• 摩尔折射率: 81.9853 cm^3
• 极化性: 30.81742 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.01
• LOG S: -1.67
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3