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

• ChemBase编号: 591173
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1nc(c(nc1C)C)C)C1CCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1C1CCCC1)CN(C2)Cc1nc(C)c(nc1C)C
• InChI: InChI=1S/C18H26N4O2/c1-11-12(2)20-15(13(3)19-11)8-21-9-16-17(10-21)24-18(23)22(16)14-6-4-5-7-14/h14,16-17H,4-10H2,1-3H3/t16-,17+/m0/s1
• InChIKey: CCVPGNNTSCFITM-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-cyclopentyl-5-[(trimethylpyrazin-2-yl)methyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-cyclopentyl-5-[(trimethylpyrazin-2-yl)methyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-cyclopentyl-5-[(3,5,6-trimethyl-2-pyrazinyl)methyl]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): 0.55651504
• LogD (pH = 7.4): 0.9428774
• Log P: 0.95089626
• 摩尔折射率: 89.2687 cm^3
• 极化性: 35.339874 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.15
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3