(8aR)-3-(hydroxymethyl)-8a-methyl-2-phenyl-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one

• ChemBase编号: 119650
• 分子式: C15H19NO3
• 平均质量: 261.31626
• 单一同位素质量: 261.13649347
• SMILES: N12[C@](OC(C1CO)c1ccccc1)(CCCC2=O)C
• Canonical SMILES: OCC1C(O[C@]2(N1C(=O)CCC2)C)c1ccccc1
• InChI: InChI=1S/C15H19NO3/c1-15-9-5-8-13(18)16(15)12(10-17)14(19-15)11-6-3-2-4-7-11/h2-4,6-7,12,14,17H,5,8-10H2,1H3/t12?,14?,15-/m1/s1
• InChIKey: HMPLCFQDHIGQMF-PESDSKBTSA-N

名称和登记号

名称

• IUPAC标准名: (8aR)-3-(hydroxymethyl)-8a-methyl-2-phenyl-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
• IUPAC传统名: (8aR)-3-(hydroxymethyl)-8a-methyl-2-phenyl-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
• 别名: (8aR)-3-(hydroxymethyl)-8a-methyl-2-phenyltetrahydro-2H-oxazolo[3,2-a]pyridin-5(3H)-one

登记号

• PubChem SID: 162108083
• PubChem CID: 16394631

理论计算性质

• Acid pKa: 14.994332
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3692795
• LogD (pH = 7.4): 1.3692795
• Log P: 1.3692795
• 摩尔折射率: 70.9452 cm^3
• 极化性: 27.965965 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 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