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

• ChemBase编号: 539797
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1n[nH]c(c1)CC(C)C)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C21H28N4O3/c1-14(2)8-16-9-17(23-22-16)11-24-12-18-20(13-24)28-21(26)25(18)10-15-6-4-5-7-19(15)27-3/h4-7,9,14,18,20H,8,10-13H2,1-3H3,(H,22,23)/t18-,20+/m0/s1
• InChIKey: YXDZOMRCDUUXNI-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-3-(2-methoxybenzyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• Acid pKa: 14.354623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6680043
• LogD (pH = 7.4): 2.9568226
• Log P: 2.962086
• 摩尔折射率: 106.9813 cm^3
• 极化性: 41.397705 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.41
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 5