(3aS,6aR)-3-cyclopentyl-5-(3,6-dimethylpyrazin-2-yl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 426098
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(c1nc(cnc1C)C)C2)C1CCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1C1CCCC1)CN(C2)c1nc(C)cnc1C
• InChI: InChI=1S/C16H22N4O2/c1-10-7-17-11(2)15(18-10)19-8-13-14(9-19)22-16(21)20(13)12-5-3-4-6-12/h7,12-14H,3-6,8-9H2,1-2H3/t13-,14+/m0/s1
• InChIKey: VRPDLDJXDHOKJP-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-cyclopentyl-5-(3,6-dimethylpyrazin-2-yl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-cyclopentyl-5-(3,6-dimethylpyrazin-2-yl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-cyclopentyl-5-(3,6-dimethyl-2-pyrazinyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4987499
• LogD (pH = 7.4): 1.4991536
• Log P: 1.4991589
• 摩尔折射率: 81.3988 cm^3
• 极化性: 31.36797 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.52
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2