1-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-3-methyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase编号: 203672
• 分子式: C25H31NO5
• 平均质量: 425.51734
• 单一同位素质量: 425.2202231
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C
• Canonical SMILES: Cc1cc(OCC(=O)N2CC[C@@]3([C@H](C2)CCCC3)O)c2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C25H31NO5/c1-16-12-20(23-18-7-2-3-8-19(18)24(28)31-21(23)13-16)30-15-22(27)26-11-10-25(29)9-5-4-6-17(25)14-26/h12-13,17,29H,2-11,14-15H2,1H3/t17-,25-/m0/s1
• InChIKey: SCAYQZCNHCNDIC-GKVSMKOHSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-3-methyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC传统名: 1-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethoxy}-3-methyl-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

登记号

• PubChem SID: 164259582
• PubChem CID: 11875800

理论计算性质

• Acid pKa: 14.466871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9591842
• LogD (pH = 7.4): 2.959184
• Log P: 2.9591842
• 摩尔折射率: 116.8938 cm^3
• 极化性: 45.41886 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

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