N-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 203009
• 分子式: C30H34N2O6
• 平均质量: 518.60076
• 单一同位素质量: 518.24168682
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)NCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)Cc1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)NCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C30H34N2O6/c1-20-24-11-10-23(16-26(24)38-29(35)25(20)15-21-7-3-2-4-8-21)37-19-27(33)31-17-28(34)32-14-13-30(36)12-6-5-9-22(30)18-32/h2-4,7-8,10-11,16,22,36H,5-6,9,12-15,17-19H2,1H3,(H,31,33)/t22-,30-/m0/s1
• InChIKey: IBWNNXVKFROASK-CHJDUVSTSA-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-[(3-benzyl-4-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-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164258919
• PubChem CID: 16400484

理论计算性质

• Acid pKa: 12.161524
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4934406
• LogD (pH = 7.4): 2.493434
• Log P: 2.4934406
• 摩尔折射率: 141.9523 cm^3
• 极化性: 55.183773 Å^3
• 极化表面积: 105.17 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

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds