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

• ChemBase编号: 429787
• 分子式: C21H24F3N3O3
• 平均质量: 423.4287696
• 单一同位素质量: 423.1769763
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(cc(c(c1)F)F)F)C2)CC1CCCCC1
• Canonical SMILES: O=C1[C@H](CC2CCCCC2)NC(=O)[C@H]2N1C[C@H](C2)NC(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C21H24F3N3O3/c22-14-9-16(24)15(23)8-13(14)19(28)25-12-7-18-20(29)26-17(21(30)27(18)10-12)6-11-4-2-1-3-5-11/h8-9,11-12,17-18H,1-7,10H2,(H,25,28)(H,26,29)/t12-,17-,18-/m0/s1
• InChIKey: UWTUMOAUJWFJTN-IGNZVWTISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.483952
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1702254
• LogD (pH = 7.4): 2.1671083
• Log P: 2.1702652
• 摩尔折射率: 101.6972 cm^3
• 极化性: 38.446457 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: 3.28
• LOG S: -4.08
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4