(3aS,6aR)-N-tert-butyl-2-oxo-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

• ChemBase编号: 641281
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)NC(C)(C)C)C2)CCc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCc1ccccn1)CN(C2)C(=O)NC(C)(C)C
• InChI: InChI=1S/C17H24N4O3/c1-17(2,3)19-15(22)20-10-13-14(11-20)24-16(23)21(13)9-7-12-6-4-5-8-18-12/h4-6,8,13-14H,7,9-11H2,1-3H3,(H,19,22)/t13-,14+/m0/s1
• InChIKey: IMVSGNWNRMQLKG-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-N-tert-butyl-2-oxo-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• IUPAC传统名: (3aS,6aR)-N-tert-butyl-2-oxo-3-[2-(pyridin-2-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• 别名: (3aS*,6aR*)-N-(tert-butyl)-2-oxo-3-[2-(2-pyridinyl)ethyl]hexahydro-5H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.7351675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7837848
• LogD (pH = 7.4): 0.8271691
• Log P: 0.82775354
• 摩尔折射率: 87.5875 cm^3
• 极化性: 34.35518 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 1.28
• LOG S: -4.1
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4