N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase编号: 226482
• 分子式: C27H36N2O5
• 平均质量: 468.58514
• 单一同位素质量: 468.26242226
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C27H36N2O5/c1-17-13-24(31)33-26-19-9-10-27(2,3)34-21(19)14-22(25(17)26)32-16-23(30)28-15-18-7-6-12-29-11-5-4-8-20(18)29/h13-14,18,20H,4-12,15-16H2,1-3H3,(H,28,30)/t18-,20+/m0/s1
• InChIKey: FFWIPDNCIPMYOP-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

登记号

• PubChem SID: 164282392
• PubChem CID: 71753647

理论计算性质

• Acid pKa: 14.996478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09039224
• LogD (pH = 7.4): 1.2291919
• Log P: 3.282834
• 摩尔折射率: 130.5106 cm^3
• 极化性: 50.67999 Å^3
• 极化表面积: 77.1 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