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

• ChemBase编号: 359514
• 分子式: C23H24FN3O3S
• 平均质量: 441.5183632
• 单一同位素质量: 441.15224086
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(c(cc1)C)F)C2)CSCc1ccccc1
• Canonical SMILES: O=C(c1ccc(c(c1)F)C)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)CSCc1ccccc1
• InChI: InChI=1S/C23H24FN3O3S/c1-14-7-8-16(9-18(14)24)21(28)25-17-10-20-22(29)26-19(23(30)27(20)11-17)13-31-12-15-5-3-2-4-6-15/h2-9,17,19-20H,10-13H2,1H3,(H,25,28)(H,26,29)/t17-,19-,20-/m0/s1
• InChIKey: VVYPDFRHRKRPES-IHPCNDPISA-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]-3-fluoro-4-methylbenzamide
• IUPAC传统名: N-[(3R,7S,8aS)-3-[(benzylsulfanyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-3-fluoro-4-methylbenzamide
• 别名: N-{(3R,7S,8aS)-3-[(benzylthio)methyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}-3-fluoro-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 10.335954
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3304431
• LogD (pH = 7.4): 2.3300033
• Log P: 2.3304489
• 摩尔折射率: 117.6703 cm^3
• 极化性: 44.817493 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: 3.6
• LOG S: -4.58
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6