5-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-4-ethyl-7-methyl-2H-chromen-2-one

• ChemBase编号: 203350
• 分子式: C23H29NO5
• 平均质量: 399.48006
• 单一同位素质量: 399.20457303
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)N1CC[C@@]3([C@H](C1)CCCC3)O)cc(c2)C
• InChI: InChI=1S/C23H29NO5/c1-3-16-12-21(26)29-19-11-15(2)10-18(22(16)19)28-14-20(25)24-9-8-23(27)7-5-4-6-17(23)13-24/h10-12,17,27H,3-9,13-14H2,1-2H3/t17-,23-/m0/s1
• InChIKey: XKWCSUSRWWYRJZ-SBUREZEXSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-4-ethyl-7-methyl-2H-chromen-2-one
• IUPAC传统名: 5-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethoxy}-4-ethyl-7-methylchromen-2-one

登记号

• PubChem SID: 164259260
• PubChem CID: 11875761

理论计算性质

• Acid pKa: 14.466871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5827909
• LogD (pH = 7.4): 2.5827909
• Log P: 2.5827909
• 摩尔折射率: 109.7379 cm^3
• 极化性: 42.46669 Å^3
• 极化表面积: 76.07 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

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds