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

• ChemBase编号: 504779
• 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)Cc1n(ccn1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1nccn1C
• InChI: InChI=1S/C19H24N4O3/c1-21-10-8-20-18(21)13-22-11-16-17(12-22)26-19(24)23(16)9-7-14-3-5-15(25-2)6-4-14/h3-6,8,10,16-17H,7,9,11-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: XEMSBIWDDLRITH-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-[(1-methyl-1H-imidazol-2-yl)methyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)methyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-[2-(4-methoxyphenyl)ethyl]-5-[(1-methyl-1H-imidazol-2-yl)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): 0.9583513
• LogD (pH = 7.4): 1.5670557
• Log P: 1.5897924
• 摩尔折射率: 96.9263 cm^3
• 极化性: 37.728863 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: 1.68
• LOG S: -1.84
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5