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

• ChemBase编号: 794894
• 分子式: C17H17F4N3O3
• 平均质量: 387.3287928
• 单一同位素质量: 387.1206043
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(C(F)(F)F)c(cc1)F)C2)CC
• Canonical SMILES: CC[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/C17H17F4N3O3/c1-2-12-16(27)24-7-9(6-13(24)15(26)23-12)22-14(25)8-3-4-11(18)10(5-8)17(19,20)21/h3-5,9,12-13H,2,6-7H2,1H3,(H,22,25)(H,23,26)/t9-,12-,13-/m0/s1
• InChIKey: SKWFIFQSFFGHHX-XDTLVQLUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.561388
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1611084
• LogD (pH = 7.4): 1.1584988
• Log P: 1.161142
• 摩尔折射率: 86.0877 cm^3
• 极化性: 31.840487 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.29
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2