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

• ChemBase编号: 682065
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cn(nc1)CC)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cnn(c1)CC
• InChI: InChI=1S/C19H24N4O3/c1-3-22-10-14(8-20-22)9-21-12-16-18(13-21)26-19(24)23(16)11-15-6-4-5-7-17(15)25-2/h4-8,10,16,18H,3,9,11-13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: BEJKKVPZYVZBEN-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxybenzyl)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): 1.09647
• LogD (pH = 7.4): 1.8784537
• Log P: 1.9074267
• 摩尔折射率: 108.6448 cm^3
• 极化性: 37.71949 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.09
• LOG S: -1.87
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4