5-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}-2-(naphthalen-1-yl)-1,3-oxazole-4-carbonitrile

• ChemBase编号: 222731
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: c1(nc(c(o1)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C#N)c1c2c(ccc1)cccc2
• Canonical SMILES: N#Cc1nc(oc1NC[C@@H]1CCCN2[C@@H]1CCCC2)c1cccc2c1cccc2
• InChI: InChI=1S/C24H26N4O/c25-15-21-24(26-16-18-9-6-14-28-13-4-3-12-22(18)28)29-23(27-21)20-11-5-8-17-7-1-2-10-19(17)20/h1-2,5,7-8,10-11,18,22,26H,3-4,6,9,12-14,16H2/t18-,22+/m0/s1
• InChIKey: INGZDDJORYCRCL-PGRDOPGGSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}-2-(naphthalen-1-yl)-1,3-oxazole-4-carbonitrile
• IUPAC传统名: 5-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}-2-(naphthalen-1-yl)-1,3-oxazole-4-carbonitrile

登记号

• PubChem SID: 164278641
• PubChem CID: 39378447

理论计算性质

• Acid pKa: 14.45265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9086217
• LogD (pH = 7.4): 2.433006
• Log P: 4.172497
• 摩尔折射率: 125.0984 cm^3
• 极化性: 45.603226 Å^3
• 极化表面积: 65.09 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: Rare Derivatives of Natural Compounds