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

• ChemBase编号: 416477
• 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(Cc1c(nn(c1)CC)C)C2)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cn(nc1C)CC
• InChI: InChI=1S/C21H28N4O3/c1-4-24-12-17(15(2)22-24)11-23-13-19-20(14-23)28-21(26)25(19)10-9-16-5-7-18(27-3)8-6-16/h5-8,12,19-20H,4,9-11,13-14H2,1-3H3/t19-,20+/m0/s1
• InChIKey: IIVMLXPHLUSTSO-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]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): 1.2173498
• LogD (pH = 7.4): 2.2667048
• Log P: 2.3274581
• 摩尔折射率: 117.9913 cm^3
• 极化性: 41.31819 Å^3
• 极化表面积: 59.83 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: 6
• 质子供体: 0
• Log P: 2.7
• LOG S: -2.89
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5