2-hydroxy-3-(morpholin-4-ylmethyl)-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-4H-pyran-4-one

• ChemBase编号: 227111
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(c(=O)c(coc1O)CN1Cc2c(CC1)cccc2)CN1CCOCC1
• Canonical SMILES: Oc1occ(c(=O)c1CN1CCOCC1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H24N2O4/c23-19-17(12-22-6-5-15-3-1-2-4-16(15)11-22)14-26-20(24)18(19)13-21-7-9-25-10-8-21/h1-4,14,24H,5-13H2
• InChIKey: KMBMOQWCTXCYID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-3-(morpholin-4-ylmethyl)-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-4H-pyran-4-one
• IUPAC传统名: 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-hydroxy-3-(morpholin-4-ylmethyl)pyran-4-one

登记号

• PubChem SID: 164283021
• PubChem CID: 71754248

理论计算性质

• Acid pKa: 8.30741
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.052699246
• LogD (pH = 7.4): 1.6206714
• Log P: 1.6302935
• 摩尔折射率: 109.9279 cm^3
• 极化性: 38.49269 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds