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

• ChemBase编号: 202579
• 分子式: C27H36N2O6
• 平均质量: 484.58454
• 单一同位素质量: 484.25733688
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(C(=O)NCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)NCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O)C
• InChI: InChI=1S/C27H36N2O6/c1-4-7-19-14-24(31)35-25-17(2)22(10-9-21(19)25)34-18(3)26(32)28-15-23(30)29-13-12-27(33)11-6-5-8-20(27)16-29/h9-10,14,18,20,33H,4-8,11-13,15-16H2,1-3H3,(H,28,32)/t18?,20-,27-/m0/s1
• InChIKey: LCQCXBNKKAGCCX-BTRDEYTCSA-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-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanamide
• IUPAC传统名: N-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]propanamide

登记号

• PubChem SID: 164258489
• PubChem CID: 16400237

理论计算性质

• Acid pKa: 12.238676
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4908404
• LogD (pH = 7.4): 2.490835
• Log P: 2.4908404
• 摩尔折射率: 131.6363 cm^3
• 极化性: 51.058487 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds