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

• ChemBase编号: 856804
• 分子式: C16H15F4N3O4
• 平均质量: 389.3016128
• 单一同位素质量: 389.09986886
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(C(F)(F)F)c(cc1)F)C2)CO
• Canonical SMILES: OC[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C16H15F4N3O4/c17-10-2-1-7(3-9(10)16(18,19)20)13(25)21-8-4-12-14(26)22-11(6-24)15(27)23(12)5-8/h1-3,8,11-12,24H,4-6H2,(H,21,25)(H,22,26)/t8-,11+,12-/m0/s1
• InChIKey: FNRJKOADELFAKP-AXTRIDKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.104955
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.4083861
• LogD (pH = 7.4): -0.41579807
• Log P: -0.40829033
• 摩尔折射率: 83.1074 cm^3
• 极化性: 30.777002 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: 0.89
• LOG S: -2.05
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3