(3aS,6aR)-5-(5-hydroxypyrazine-2-carbonyl)-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 618849
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)c1ncc(nc1)O)C2)CCc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCc1ccccn1)CN(C2)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C17H17N5O4/c23-15-8-19-12(7-20-15)16(24)21-9-13-14(10-21)26-17(25)22(13)6-4-11-3-1-2-5-18-11/h1-3,5,7-8,13-14H,4,6,9-10H2,(H,20,23)/t13-,14+/m0/s1
• InChIKey: LNLZTUIVKWSXFR-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-(5-hydroxypyrazine-2-carbonyl)-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-(5-hydroxypyrazine-2-carbonyl)-3-[2-(pyridin-2-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(5-hydroxypyrazin-2-yl)carbonyl]-3-(2-pyridin-2-ylethyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• Acid pKa: 9.692728
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.06476062
• LogD (pH = 7.4): -0.023524191
• Log P: -0.020764511
• 摩尔折射率: 88.4876 cm^3
• 极化性: 34.141365 Å^3
• 极化表面积: 108.75 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: 7
• 质子供体: 1
• Log P: -1.62
• LOG S: -0.42
• 极化表面积: 108.75 Å^2
• 可自由旋转的化学键: 4