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

• ChemBase编号: 202348
• 分子式: C28H30ClNO5
• 平均质量: 495.9945
• 单一同位素质量: 495.18125075
• SMILES: N1(C([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)Cl)C(=O)COc1cc2oc(=O)c(c(c2cc1)C)C
• Canonical SMILES: Clc1ccc(cc1)C1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C28H30ClNO5/c1-17-18(2)27(32)35-24-15-21(10-11-22(17)24)34-16-25(31)30-14-13-28(33)12-4-3-5-23(28)26(30)19-6-8-20(29)9-7-19/h6-11,15,23,26,33H,3-5,12-14,16H2,1-2H3/t23-,26?,28-/m0/s1
• InChIKey: RQAOWPXMYCUDAF-HGAQVFRKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258258
• PubChem CID: 16400104

理论计算性质

• Acid pKa: 14.445965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.408636
• LogD (pH = 7.4): 4.408636
• Log P: 4.408636
• 摩尔折射率: 133.5404 cm^3
• 极化性: 52.153214 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