N-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamide

• ChemBase编号: 202280
• 分子式: C27H34N2O6
• 平均质量: 482.56866
• 单一同位素质量: 482.24168682
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)NCC(=O)N1C[C@H]4[C@](CC1)(O)CCCC4)C)cc3)CCCC2
• Canonical SMILES: CC(C(=O)NCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O)Oc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C27H34N2O6/c1-17(25(31)28-15-24(30)29-13-12-27(33)11-5-4-6-18(27)16-29)34-19-9-10-21-20-7-2-3-8-22(20)26(32)35-23(21)14-19/h9-10,14,17-18,33H,2-8,11-13,15-16H2,1H3,(H,28,31)/t17?,18-,27-/m0/s1
• InChIKey: KQQXTKGPLZUWRC-JHPYAOMDSA-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-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamide
• IUPAC传统名: N-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamide

登记号

• PubChem SID: 164258190
• PubChem CID: 16400065

理论计算性质

• Acid pKa: 12.112626
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9092436
• LogD (pH = 7.4): 1.9092362
• Log P: 1.9092437
• 摩尔折射率: 129.15 cm^3
• 极化性: 50.41125 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 5
• 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