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

• ChemBase编号: 203749
• 分子式: C23H29NO5
• 平均质量: 399.48006
• 单一同位素质量: 399.20457303
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C23H29NO5/c1-3-16-12-21(26)29-22-15(2)19(8-7-18(16)22)28-14-20(25)24-11-10-23(27)9-5-4-6-17(23)13-24/h7-8,12,17,27H,3-6,9-11,13-14H2,1-2H3/t17-,23-/m0/s1
• InChIKey: ZKWQFTDBSVJWBJ-SBUREZEXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259659
• PubChem CID: 11875818

理论计算性质

• Acid pKa: 14.466875
• 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: 42.46663 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