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

• ChemBase编号: 203149
• 分子式: C27H35N3O7
• 平均质量: 513.5827
• 单一同位素质量: 513.24750048
• SMILES: N1(C(=O)CNC(=O)CNC(=O)COc2cc3oc(=O)cc(c3cc2)CCC)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)NCC(=O)NCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C27H35N3O7/c1-2-5-18-12-26(34)37-22-13-20(7-8-21(18)22)36-17-24(32)28-14-23(31)29-15-25(33)30-11-10-27(35)9-4-3-6-19(27)16-30/h7-8,12-13,19,35H,2-6,9-11,14-17H2,1H3,(H,28,32)(H,29,31)/t19-,27-/m0/s1
• InChIKey: ACEFRWYFDOKEAJ-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-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-[({2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}carbamoyl)methyl]-2-[(2-oxo-4-propylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164259059
• PubChem CID: 16400562

理论计算性质

• Acid pKa: 11.814129
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.30337143
• LogD (pH = 7.4): 0.30335677
• Log P: 0.3033716
• 摩尔折射率: 134.9047 cm^3
• 极化性: 52.39092 Å^3
• 极化表面积: 134.27 Å^2
• 可自由旋转的化学键: 9
• 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