(3aS,6aR)-3-[3-(4-methoxyphenyl)propyl]-5-(4-methyl-1H-imidazole-5-carbonyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 562418
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(C(=O)N2C[C@@H]3N(C(=O)O[C@@H]3C2)CCCc2ccc(cc2)OC)c(nc[nH]1)C
• Canonical SMILES: COc1ccc(cc1)CCCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C20H24N4O4/c1-13-18(22-12-21-13)19(25)23-10-16-17(11-23)28-20(26)24(16)9-3-4-14-5-7-15(27-2)8-6-14/h5-8,12,16-17H,3-4,9-11H2,1-2H3,(H,21,22)/t16-,17+/m0/s1
• InChIKey: GEPHAUMDBASLDD-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[3-(4-methoxyphenyl)propyl]-5-(4-methyl-1H-imidazole-5-carbonyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-[3-(4-methoxyphenyl)propyl]-5-(5-methyl-3H-imidazole-4-carbonyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-[3-(4-methoxyphenyl)propyl]-5-[(4-methyl-1H-imidazol-5-yl)carbonyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• Acid pKa: 10.917841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0147744
• LogD (pH = 7.4): 1.1433853
• Log P: 1.1454855
• 摩尔折射率: 102.1017 cm^3
• 极化性: 39.091442 Å^3
• 极化表面积: 87.76 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: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.99
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 6