N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamide

• ChemBase编号: 226782
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)CCCC3
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)c1c2CCCC1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C26H34N2O4/c1-17-23(12-11-20-19-8-2-3-9-21(19)26(30)32-25(17)20)31-16-24(29)27-15-18-7-6-14-28-13-5-4-10-22(18)28/h11-12,18,22H,2-10,13-16H2,1H3,(H,27,29)/t18-,22+/m0/s1
• InChIKey: AKTPBSFLMVSNAN-PGRDOPGGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-({4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamide

登记号

• PubChem SID: 164282692
• PubChem CID: 71753934

理论计算性质

• Acid pKa: 14.929044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22005346
• LogD (pH = 7.4): 1.5396377
• Log P: 3.5932798
• 摩尔折射率: 123.8779 cm^3
• 极化性: 48.1542 Å^3
• 极化表面积: 67.87 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