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

• ChemBase编号: 455956
• 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(c(F)ccc1)F)C2)CC1CCCCC1
• Canonical SMILES: O=C1[C@H](CC2CCCCC2)NC(=O)[C@H]2N1C[C@H](C2)NC(=O)c1cccc(c1F)F
• InChI: InChI=1S/C21H25F2N3O3/c22-15-8-4-7-14(18(15)23)19(27)24-13-10-17-20(28)25-16(21(29)26(17)11-13)9-12-5-2-1-3-6-12/h4,7-8,12-13,16-17H,1-3,5-6,9-11H2,(H,24,27)(H,25,28)/t13-,16-,17-/m0/s1
• InChIKey: SPQQZDFNCYSJNG-JQFCIGGWSA-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]-2,3-difluorobenzamide
• IUPAC传统名: N-[(3S,7S,8aS)-3-(cyclohexylmethyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2,3-difluorobenzamide
• 别名: N-[(3S,7S,8aS)-3-(cyclohexylmethyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2,3-difluorobenzamide

理论计算性质

JChem

• Acid pKa: 9.889047
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0275476
• LogD (pH = 7.4): 2.0263178
• Log P: 2.0275633
• 摩尔折射率: 101.4808 cm^3
• 极化性: 38.657032 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: 3.11
• LOG S: -3.73
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4