2-[(3aS,6aR)-3-[(2-methoxyphenyl)methyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 336970
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1c(c(cc(n1)C)C)C#N)C2)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C(=O)O[C@H]2[C@@H]1CN(C2)c1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C21H22N4O3/c1-13-8-14(2)23-20(16(13)9-22)24-11-17-19(12-24)28-21(26)25(17)10-15-6-4-5-7-18(15)27-3/h4-8,17,19H,10-12H2,1-3H3/t17-,19+/m0/s1
• InChIKey: LYPHHMOFGVPANP-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3aS,6aR)-3-[(2-methoxyphenyl)methyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(3aS,6aR)-3-[(2-methoxyphenyl)methyl]-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[(3aS*,6aR*)-3-(2-methoxybenzyl)-2-oxohexahydro-5H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1325402
• LogD (pH = 7.4): 3.166626
• Log P: 3.1670787
• 摩尔折射率: 104.3896 cm^3
• 极化性: 39.551292 Å^3
• 极化表面积: 78.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.4
• 极化表面积: 78.69 Å^2
• 可自由旋转的化学键: 4