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

• ChemBase编号: 202616
• 分子式: C23H27NO5
• 平均质量: 397.46418
• 单一同位素质量: 397.18892297
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N1C[C@H]4[C@](CC1)(O)CCCC4)cc3)CCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C23H27NO5/c25-21(24-11-10-23(27)9-2-1-4-15(23)13-24)14-28-16-7-8-18-17-5-3-6-19(17)22(26)29-20(18)12-16/h7-8,12,15,27H,1-6,9-11,13-14H2/t15-,23-/m0/s1
• InChIKey: RFGXLRUPPXILRS-WNSKOXEYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258526
• PubChem CID: 11875641

理论计算性质

• Acid pKa: 14.466879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.001194
• LogD (pH = 7.4): 2.001194
• Log P: 2.001194
• 摩尔折射率: 107.2516 cm^3
• 极化性: 41.81812 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