2-[(3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-5-yl]pyridine-3-carboxamide

• ChemBase编号: 549585
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1c(C(=O)N)cccn1)C2)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)c1ncccc1C(=O)N
• InChI: InChI=1S/C19H19FN4O3/c20-13-5-3-12(4-6-13)7-9-24-15-10-23(11-16(15)27-19(24)26)18-14(17(21)25)2-1-8-22-18/h1-6,8,15-16H,7,9-11H2,(H2,21,25)/t15-,16+/m0/s1
• InChIKey: HZVJHPORYKZYDD-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-5-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[(3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]pyridine-3-carboxamide
• 别名: 2-{(3aS*,6aR*)-3-[2-(4-fluorophenyl)ethyl]-2-oxohexahydro-5H-pyrrolo[3,4-d][1,3]oxazol-5-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.686702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9947268
• LogD (pH = 7.4): 2.1042588
• Log P: 2.1058655
• 摩尔折射率: 96.6219 cm^3
• 极化性: 36.084736 Å^3
• 极化表面积: 88.76 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: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.83
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 5