(8aS)-2-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 402565
• 分子式: C16H19FN2O4
• 平均质量: 322.3314632
• 单一同位素质量: 322.13288532
• SMILES: N1(C(=O)[C@H]2N(C(=O)C1)CCC2)Cc1c(cc(c(c1)OC)OC)F
• Canonical SMILES: COc1cc(CN2CC(=O)N3[C@H](C2=O)CCC3)c(cc1OC)F
• InChI: InChI=1S/C16H19FN2O4/c1-22-13-6-10(11(17)7-14(13)23-2)8-18-9-15(20)19-5-3-4-12(19)16(18)21/h6-7,12H,3-5,8-9H2,1-2H3/t12-/m0/s1
• InChIKey: LFKFTQBFYXHPPF-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (8aS)-2-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8aS)-2-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-tetrahydro-3H-pyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (8aS)-2-(2-fluoro-4,5-dimethoxybenzyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 19.229675
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.40637192
• LogD (pH = 7.4): 0.40637192
• Log P: 0.40637192
• 摩尔折射率: 80.4421 cm^3
• 极化性: 30.840378 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 0.02
• LOG S: -2.88
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4