(4R,5R)-3,4-dimethyl-2-(5-methylhexa-1,3,4-trien-3-yl)-5-phenyl-1,3,2λ5-oxazaphospholidin-2-one

• ChemBase编号: 208077
• 分子式: C17H22NO2P
• 平均质量: 303.335841
• 单一同位素质量: 303.13881558
• SMILES: P1(=O)(N([C@@H]([C@H](O1)c1ccccc1)C)C)C(=C=C(C)C)C=C
• Canonical SMILES: C=CC(=C=C(C)C)P1(=O)O[C@@H]([C@H](N1C)C)c1ccccc1
• InChI: InChI=1S/C17H22NO2P/c1-6-16(12-13(2)3)21(19)18(5)14(4)17(20-21)15-10-8-7-9-11-15/h6-11,14,17H,1H2,2-5H3/t14-,17+,21?/m1/s1
• InChIKey: YWOMHXTZWJXYGH-CFNJBXRESA-N

名称和登记号

名称

• IUPAC标准名: (4R,5R)-3,4-dimethyl-2-(5-methylhexa-1,3,4-trien-3-yl)-5-phenyl-1,3,2λ^5-oxazaphospholidin-2-one
• IUPAC传统名: (4R,5R)-3,4-dimethyl-2-(5-methylhexa-1,3,4-trien-3-yl)-5-phenyl-1,3,2λ^5-oxazaphospholidin-2-one

登记号

• PubChem SID: 164263987
• PubChem CID: 7093145

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.1544325
• LogD (pH = 7.4): 3.1544325
• Log P: 3.1544325
• 摩尔折射率: 88.2557 cm^3
• 极化性: 33.92475 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds