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

• ChemBase编号: 745018
• 分子式: C21H25F2N3O3
• 平均质量: 405.4383064
• 单一同位素质量: 405.18639812
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(ccc(c1)F)F)C2)CC1CCCCC1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)CC1CCCCC1)F
• InChI: InChI=1S/C21H25F2N3O3/c22-13-6-7-16(23)15(9-13)19(27)24-14-10-18-20(28)25-17(21(29)26(18)11-14)8-12-4-2-1-3-5-12/h6-7,9,12,14,17-18H,1-5,8,10-11H2,(H,24,27)(H,25,28)/t14-,17-,18-/m0/s1
• InChIKey: UNPHXOMMLSAYLC-WBAXXEDZSA-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]-2,5-difluorobenzamide
• IUPAC传统名: N-[(3S,7S,8aS)-3-(cyclohexylmethyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2,5-difluorobenzamide
• 别名: N-[(3S,7S,8aS)-3-(cyclohexylmethyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2,5-difluorobenzamide

理论计算性质

JChem

• Acid pKa: 9.887734
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0275476
• LogD (pH = 7.4): 2.026314
• Log P: 2.0275633
• 摩尔折射率: 101.4808 cm^3
• 极化性: 38.65952 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: 3.18
• LOG S: -3.76
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4