3-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-7-methoxy-4,8-dimethyl-2H-chromen-2-one

• ChemBase编号: 202774
• 分子式: C24H31NO5
• 平均质量: 413.50664
• 单一同位素质量: 413.2202231
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C24H31NO5/c1-15-18-7-9-20(29-3)16(2)22(18)30-23(27)19(15)8-10-21(26)25-13-12-24(28)11-5-4-6-17(24)14-25/h7,9,17,28H,4-6,8,10-14H2,1-3H3/t17-,24-/m0/s1
• InChIKey: HMJSGFOGJKBSHG-XDHUDOTRSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-7-methoxy-4,8-dimethyl-2H-chromen-2-one
• IUPAC传统名: 3-{3-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-oxopropyl}-7-methoxy-4,8-dimethylchromen-2-one

登记号

• PubChem SID: 164258684
• PubChem CID: 11875668

理论计算性质

• Acid pKa: 14.470226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6246805
• LogD (pH = 7.4): 2.6246848
• Log P: 2.6246848
• 摩尔折射率: 114.2768 cm^3
• 极化性: 44.304607 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

• 分类: Derivatives & analogs of Natural Compounds