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

• ChemBase编号: 203116
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OC)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C21H25NO5/c1-26-16-5-6-17-14(11-20(24)27-18(17)12-16)10-19(23)22-9-8-21(25)7-3-2-4-15(21)13-22/h5-6,11-12,15,25H,2-4,7-10,13H2,1H3/t15-,21-/m0/s1
• InChIKey: VYJVBQKKHUNGKX-BTYIYWSLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259026
• PubChem CID: 11875721

理论计算性质

• Acid pKa: 14.470225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.271144
• LogD (pH = 7.4): 1.2711443
• Log P: 1.2711444
• 摩尔折射率: 100.2775 cm^3
• 极化性: 38.86705 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3
• 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