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

• ChemBase编号: 565247
• 分子式: C17H21F2N3O2
• 平均质量: 337.3643464
• 单一同位素质量: 337.16018337
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(cc(cc1)F)F)CCC
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccc(cc1F)F
• InChI: InChI=1S/C17H21F2N3O2/c1-2-3-14-17(24)22-9-12(7-15(22)16(23)21-14)20-8-10-4-5-11(18)6-13(10)19/h4-6,12,14-15,20H,2-3,7-9H2,1H3,(H,21,23)/t12-,14-,15-/m0/s1
• InChIKey: HNDYVRCHOYWIMS-QEJZJMRPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.162921
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0571718
• LogD (pH = 7.4): 0.67336726
• Log P: 1.3545966
• 摩尔折射率: 84.2043 cm^3
• 极化性: 32.498013 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -1.47
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3