(3R,7S,8aS)-7-{[(2,4-difluorophenyl)methyl]amino}-3-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 439947
• 分子式: C15H17F2N3O2
• 平均质量: 309.3111864
• 单一同位素质量: 309.12888324
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(cc(cc1)F)F)C
• Canonical SMILES: Fc1ccc(c(c1)F)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)C
• InChI: InChI=1S/C15H17F2N3O2/c1-8-15(22)20-7-11(5-13(20)14(21)19-8)18-6-9-2-3-10(16)4-12(9)17/h2-4,8,11,13,18H,5-7H2,1H3,(H,19,21)/t8-,11+,13+/m1/s1
• InChIKey: IOCUCINPZSQZER-WLTAIBSBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,7S,8aS)-7-{[(2,4-difluorophenyl)methyl]amino}-3-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,7S,8aS)-7-{[(2,4-difluorophenyl)methyl]amino}-3-methyl-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (3R,7S,8aS)-7-[(2,4-difluorobenzyl)amino]-3-methylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 10.047649
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0241232
• LogD (pH = 7.4): -0.29400843
• Log P: 0.38750556
• 摩尔折射率: 75.0793 cm^3
• 极化性: 28.853712 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.29
• LOG S: -0.22
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3