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

• ChemBase编号: 206968
• 分子式: C25H31NO5
• 平均质量: 425.51734
• 单一同位素质量: 425.2202231
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)N1C[C@H]4[C@](CC1)(O)CCCC4)C)cc3)CCCC2
• Canonical SMILES: CC(C(=O)N1CC[C@@]2([C@H](C1)CCCC2)O)Oc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C25H31NO5/c1-16(23(27)26-13-12-25(29)11-5-4-6-17(25)15-26)30-18-9-10-20-19-7-2-3-8-21(19)24(28)31-22(20)14-18/h9-10,14,16-17,29H,2-8,11-13,15H2,1H3/t16?,17-,25-/m0/s1
• InChIKey: VQJMILKSUUHGTB-CUTVRQBVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262878
• PubChem CID: 16401737

理论计算性质

• Acid pKa: 14.469562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0145268
• LogD (pH = 7.4): 3.0145268
• Log P: 3.0145268
• 摩尔折射率: 116.3465 cm^3
• 极化性: 45.492374 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

• 分类: Derivatives & analogs of Natural Compounds