HCID14301310

trans-3,4-dihydro-3-hydroxy-2,2-dimethyl-4-[N-methyl-N-(3-oxo-cyclopent-1-enyl)amino]-2H-1-benzopyran-6-carbonitrile

(3S,4R)-3-hydroxy-2,2-dimethyl-4-[methyl-(3-oxocyclopenten-1-yl)amino]-3,4-dihydrochromene-6-carbonitrile

C18H20N2O3312.4 g/mol

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IDENTITY

结构与身份

标准SMILES: CN(C1=CC(=O)CC1)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
InChIKey: LCDMTZWQUOHJLJ-SJORKVTESA-N
分子式: C18H20N2O3
平均分子量: 312.4 g/mol
单同位素质量: 312.1473925

COMPUTED

结构计算性质

已同步

XLogP: 1.4
极性表面积: 73.6 Å²
氢键供体: 1
氢键受体: 5
可旋转键: 2
重原子: 23
形式电荷: 0
复杂度: 574

ALIASES

名称与别名

共 3 条

SCHEMBL9876573LCDMTZWQUOHJLJ-SJORKVTESA-Ntrans-3,4-dihydro-3-hydroxy-2,2-dimethyl-4-[N-methyl-N-(3-oxo-cyclopent-1-enyl)amino]-2H-1-benzopyran-6-carbonitrile

REACTIONS

参与反应

1 条

uspto-grants-1991_12 · 10.6084/m9.figshare.5104873.v1 · US05071871

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