N-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)propanamide

• ChemBase编号: 202576
• 分子式: C26H32N2O6
• 平均质量: 468.54208
• 单一同位素质量: 468.22603675
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)NCC(=O)N1C[C@H]4[C@](CC1)(O)CCCC4)C)cc3)CCC2
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c1c2CCC1)C)NCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C26H32N2O6/c1-16(33-18-8-9-20-19-6-4-7-21(19)25(31)34-22(20)13-18)24(30)27-14-23(29)28-12-11-26(32)10-3-2-5-17(26)15-28/h8-9,13,16-17,32H,2-7,10-12,14-15H2,1H3,(H,27,30)/t16?,17-,26-/m0/s1
• InChIKey: HINFUJPNDZKJGP-AVFFZSMJSA-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-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)propanamide
• IUPAC传统名: N-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-2-({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)propanamide

登记号

• PubChem SID: 164258486
• PubChem CID: 16400235

理论计算性质

• Acid pKa: 12.112623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.464675
• LogD (pH = 7.4): 1.4646676
• Log P: 1.4646751
• 摩尔折射率: 124.549 cm^3
• 极化性: 48.576424 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