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

• ChemBase编号: 531867
• 分子式: C15H18FN3O3
• 平均质量: 307.3201232
• 单一同位素质量: 307.13321967
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cc(F)ccc1)CO
• Canonical SMILES: OC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1cccc(c1)F
• InChI: InChI=1S/C15H18FN3O3/c16-10-3-1-2-9(4-10)6-17-11-5-13-14(21)18-12(8-20)15(22)19(13)7-11/h1-4,11-13,17,20H,5-8H2,(H,18,21)/t11-,12-,13-/m0/s1
• InChIKey: CORIXVZTPCMMLI-AVGNSLFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): -3.6775825
• LogD (pH = 7.4): -2.043903
• Log P: -0.9902037
• 摩尔折射率: 76.4066 cm^3
• 极化性: 29.762295 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.122987
• 质子受体: 4

Provided by Chembridge

• 质子供体: 3
• Log P: 0.2
• LOG S: -0.11
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4