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

• ChemBase编号: 203436
• 分子式: C27H35N3O7
• 平均质量: 513.5827
• 单一同位素质量: 513.24750048
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NCC(=O)NCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)NCC(=O)NCC(=O)N1CC[C@@]3([C@H](C1)CCCC3)O)cc(c2)C
• InChI: InChI=1S/C27H35N3O7/c1-3-18-12-25(34)37-21-11-17(2)10-20(26(18)21)36-16-23(32)28-13-22(31)29-14-24(33)30-9-8-27(35)7-5-4-6-19(27)15-30/h10-12,19,35H,3-9,13-16H2,1-2H3,(H,28,32)(H,29,31)/t19-,27-/m0/s1
• InChIKey: LCHGMGJQGGYDMD-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-[(4-ethyl-7-methyl-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-[(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy]acetamide

登记号

• PubChem SID: 164259346
• PubChem CID: 16400740

理论计算性质

• Acid pKa: 11.8932295
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.37222418
• LogD (pH = 7.4): 0.37221196
• Log P: 0.37222433
• 摩尔折射率: 135.3449 cm^3
• 极化性: 52.318806 Å^3
• 极化表面积: 134.27 Å^2
• 可自由旋转的化学键: 8
• 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