N-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 202741
• 分子式: C27H36N2O6
• 平均质量: 484.58454
• 单一同位素质量: 484.25733688
• SMILES: c12c(c(cc(=O)o1)CCCC)ccc(c2C)OCC(=O)NCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C27H36N2O6/c1-3-4-7-19-14-25(32)35-26-18(2)22(10-9-21(19)26)34-17-23(30)28-15-24(31)29-13-12-27(33)11-6-5-8-20(27)16-29/h9-10,14,20,33H,3-8,11-13,15-17H2,1-2H3,(H,28,30)/t20-,27-/m0/s1
• InChIKey: IHPFWMUKTHBQSH-DCFHFQCYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-2-[(4-butyl-8-methyl-2-oxochromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164258651
• PubChem CID: 16400327

理论计算性质

• Acid pKa: 12.23571
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3666449
• LogD (pH = 7.4): 2.3666394
• Log P: 2.3666449
• 摩尔折射率: 131.7434 cm^3
• 极化性: 51.05863 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 8
• 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