N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 227235
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c12c(c(cc(n1)c1ccccc1)C(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)c(no2)C
• Canonical SMILES: O=C(c1cc(nc2c1c(C)no2)c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C24H28N4O2/c1-16-22-19(14-20(26-24(22)30-27-16)17-8-3-2-4-9-17)23(29)25-15-18-10-7-13-28-12-6-5-11-21(18)28/h2-4,8-9,14,18,21H,5-7,10-13,15H2,1H3,(H,25,29)/t18-,21+/m0/s1
• InChIKey: LTAUOCQLDHUCBH-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

登记号

• PubChem SID: 164283145
• PubChem CID: 71754366

理论计算性质

• Acid pKa: 14.199142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16449264
• LogD (pH = 7.4): 1.2156055
• Log P: 3.1843178
• 摩尔折射率: 116.9367 cm^3
• 极化性: 46.32539 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 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