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

• ChemBase编号: 226567
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NC[C@H]1[C@@H]4N(CCC1)CCCC4)cc3)CCCC2
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c1c2CCCC1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C25H32N2O4/c28-24(26-15-17-6-5-13-27-12-4-3-9-22(17)27)16-30-18-10-11-20-19-7-1-2-8-21(19)25(29)31-23(20)14-18/h10-11,14,17,22H,1-9,12-13,15-16H2,(H,26,28)/t17-,22+/m0/s1
• InChIKey: SOZSZWOEIJUELM-HTAPYJJXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282477
• PubChem CID: 71753729

理论计算性质

• Acid pKa: 14.853397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29336792
• LogD (pH = 7.4): 1.0262163
• Log P: 3.0798585
• 摩尔折射率: 118.8367 cm^3
• 极化性: 46.388485 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