7-({1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-4-butyl-2H-chromen-2-one

• ChemBase编号: 205974
• 分子式: C31H36ClNO5
• 平均质量: 538.07424
• 单一同位素质量: 537.22820094
• SMILES: N1(C(=O)C(Oc2cc3oc(=O)cc(c3cc2)CCCC)C)[C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OC(C(=O)N1CC[C@@]2([C@H]([C@@H]1c1ccc(cc1)Cl)CCCC2)O)C
• InChI: InChI=1S/C31H36ClNO5/c1-3-4-7-22-18-28(34)38-27-19-24(13-14-25(22)27)37-20(2)30(35)33-17-16-31(36)15-6-5-8-26(31)29(33)21-9-11-23(32)12-10-21/h9-14,18-20,26,29,36H,3-8,15-17H2,1-2H3/t20?,26-,29-,31-/m0/s1
• InChIKey: FQWBEZREHCUGGI-MVKCFQAVSA-N

名称和登记号

名称

• IUPAC标准名: 7-({1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-4-butyl-2H-chromen-2-one
• IUPAC传统名: 7-({1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-4-butylchromen-2-one

登记号

• PubChem SID: 164261884
• PubChem CID: 16401490

理论计算性质

• Acid pKa: 14.448998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.915556
• LogD (pH = 7.4): 5.915556
• Log P: 5.915556
• 摩尔折射率: 147.4802 cm^3
• 极化性: 57.66836 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds