N-{6-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-6-oxohexyl}-2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 203759
• 分子式: C29H40N2O6
• 平均质量: 512.6377
• 单一同位素质量: 512.28863701
• SMILES: N1(C(=O)CCCCCNC(=O)COc2cc3oc(=O)cc(c3cc2)CCC)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)NCCCCCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C29H40N2O6/c1-2-8-21-17-28(34)37-25-18-23(11-12-24(21)25)36-20-26(32)30-15-7-3-4-10-27(33)31-16-14-29(35)13-6-5-9-22(29)19-31/h11-12,17-18,22,35H,2-10,13-16,19-20H2,1H3,(H,30,32)/t22-,29-/m0/s1
• InChIKey: AFBOUAQQIDOSKK-ZTOMLWHTSA-N

名称和登记号

名称

• IUPAC标准名: N-{6-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-6-oxohexyl}-2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-{6-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-6-oxohexyl}-2-[(2-oxo-4-propylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164259669
• PubChem CID: 16400914

理论计算性质

• Acid pKa: 14.301092
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8234591
• LogD (pH = 7.4): 2.823466
• Log P: 2.823466
• 摩尔折射率: 140.7576 cm^3
• 极化性: 54.805252 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 11
• 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