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

• ChemBase编号: 725320
• 分子式: C22H20F3N3O3S
• 平均质量: 463.4727096
• 单一同位素质量: 463.11774718
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(cc(c(c1)F)F)F)C2)CSCc1ccccc1
• Canonical SMILES: O=C1[C@H](CSCc2ccccc2)NC(=O)[C@H]2N1C[C@H](C2)NC(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C22H20F3N3O3S/c23-15-8-17(25)16(24)7-14(15)20(29)26-13-6-19-21(30)27-18(22(31)28(19)9-13)11-32-10-12-4-2-1-3-5-12/h1-5,7-8,13,18-19H,6,9-11H2,(H,26,29)(H,27,30)/t13-,18-,19-/m0/s1
• InChIKey: LJGNGIRTTUMEFB-AGRHKRQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.334683
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.102375
• LogD (pH = 7.4): 2.097988
• Log P: 2.1024313
• 摩尔折射率: 113.0619 cm^3
• 极化性: 42.564472 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.69
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6