3-{[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]methyl}-4H-chromen-4-one

• ChemBase编号: 697590
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C18H22N2O4/c21-16-11-19(10-15(16)20-5-7-23-8-6-20)9-13-12-24-17-4-2-1-3-14(17)18(13)22/h1-4,12,15-16,21H,5-11H2/t15-,16-/m0/s1
• InChIKey: FSEAIGWBTWBKQY-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]methyl}-4H-chromen-4-one
• IUPAC传统名: 3-{[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]methyl}chromen-4-one
• 别名: 3-{[(3S*,4S*)-3-hydroxy-4-(4-morpholinyl)-1-pyrrolidinyl]methyl}-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.184671
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0819856
• LogD (pH = 7.4): 0.36523497
• Log P: 0.5510577
• 摩尔折射率: 89.904 cm^3
• 极化性: 35.10097 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.86
• LOG S: -0.05
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 3