N-[({2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}carbamoyl)methyl]-2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamide

• ChemBase编号: 202893
• 分子式: C27H35N3O7
• 平均质量: 513.5827
• 单一同位素质量: 513.24750048
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)NCC(=O)NCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C)C
• Canonical SMILES: O=C(NCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O)CNC(=O)COc1cc(C)cc2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C27H35N3O7/c1-16-10-20(25-17(2)18(3)26(34)37-21(25)11-16)36-15-23(32)28-12-22(31)29-13-24(33)30-9-8-27(35)7-5-4-6-19(27)14-30/h10-11,19,35H,4-9,12-15H2,1-3H3,(H,28,32)(H,29,31)/t19-,27-/m0/s1
• InChIKey: KXINCAOQEWAXDE-PPHZAIPVSA-N

名称和登记号

名称

• IUPAC标准名: N-[({2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}carbamoyl)methyl]-2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamide
• IUPAC传统名: N-[({2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}carbamoyl)methyl]-2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]acetamide

登记号

• PubChem SID: 164258803
• PubChem CID: 16400420

理论计算性质

• Acid pKa: 11.892624
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.323206
• LogD (pH = 7.4): 0.3231938
• Log P: 0.32320616
• 摩尔折射率: 135.101 cm^3
• 极化性: 52.318687 Å^3
• 极化表面积: 134.27 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