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

• ChemBase编号: 203428
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: c12c(c(cc(=O)o1)CC(=O)N1C[C@H]3[C@](CC1)(O)CCCC3)ccc(c2C)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)Cc1cc(=O)oc2c1ccc(c2C)O
• InChI: InChI=1S/C21H25NO5/c1-13-17(23)6-5-16-14(11-19(25)27-20(13)16)10-18(24)22-9-8-21(26)7-3-2-4-15(21)12-22/h5-6,11,15,23,26H,2-4,7-10,12H2,1H3/t15-,21-/m0/s1
• InChIKey: YPJHBHYMJRSWQM-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-hydroxy-8-methyl-2H-chromen-2-one
• IUPAC传统名: 4-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-7-hydroxy-8-methylchromen-2-one

登记号

• PubChem SID: 164259338
• PubChem CID: 11875775

理论计算性质

• Acid pKa: 8.207295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6378251
• LogD (pH = 7.4): 1.5761688
• Log P: 1.6386716
• 摩尔折射率: 100.8364 cm^3
• 极化性: 38.7239 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