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

• ChemBase编号: 202229
• 分子式: C25H31NO5
• 平均质量: 425.51734
• 单一同位素质量: 425.2202231
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(C(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C)C
• Canonical SMILES: Cc1cc(OC(C(=O)N2CC[C@@]3([C@H](C2)CCCC3)O)C)c2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C25H31NO5/c1-15-12-20(22-18-7-5-8-19(18)24(28)31-21(22)13-15)30-16(2)23(27)26-11-10-25(29)9-4-3-6-17(25)14-26/h12-13,16-17,29H,3-11,14H2,1-2H3/t16?,17-,25-/m0/s1
• InChIKey: WMFXLMDQUNVGID-CUTVRQBVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258139
• PubChem CID: 16400032

理论计算性质

• Acid pKa: 14.469561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0833797
• LogD (pH = 7.4): 3.0833795
• Log P: 3.0833797
• 摩尔折射率: 116.7867 cm^3
• 极化性: 45.418713 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