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

• ChemBase编号: 711962
• 分子式: C17H18F3N3O3
• 平均质量: 369.3383296
• 单一同位素质量: 369.13002611
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)C2)CC
• Canonical SMILES: CC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O3/c1-2-12-16(26)23-8-11(7-13(23)15(25)22-12)21-14(24)9-3-5-10(6-4-9)17(18,19)20/h3-6,11-13H,2,7-8H2,1H3,(H,21,24)(H,22,25)/t11-,12-,13-/m0/s1
• InChIKey: JPGFVTGNXRXOJS-AVGNSLFASA-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-(trifluoromethyl)benzamide
• IUPAC传统名: N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-4-(trifluoromethyl)benzamide
• 别名: N-[(3S,7S,8aS)-3-ethyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.0184382
• LogD (pH = 7.4): 1.0183055
• Log P: 1.0184401
• 摩尔折射率: 85.8713 cm^3
• 极化性: 31.987776 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
• Acid pKa: 10.856364
• 质子受体: 3

Provided by Chembridge

• 质子供体: 2
• Log P: 2.15
• LOG S: -3.07
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3