3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-7-hydroxy-4-methyl-2H-chromen-2-one

• ChemBase编号: 202823
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C21H25NO5/c1-13-16-6-5-15(23)10-18(16)27-20(25)17(13)11-19(24)22-9-8-21(26)7-3-2-4-14(21)12-22/h5-6,10,14,23,26H,2-4,7-9,11-12H2,1H3/t14-,21-/m0/s1
• InChIKey: JITJFYFUAISNMH-QKKBWIMNSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-7-hydroxy-4-methyl-2H-chromen-2-one
• IUPAC传统名: 3-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-7-hydroxy-4-methylchromen-2-one

登记号

• PubChem SID: 164258733
• PubChem CID: 11875671

理论计算性质

• Acid pKa: 7.7667975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5184722
• LogD (pH = 7.4): 1.3667228
• Log P: 1.5208008
• 摩尔折射率: 100.1523 cm^3
• 极化性: 38.7972 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 2
• 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