4,7,7-trimethyl-1-(morpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 193251
• 分子式: C14H21NO4
• 平均质量: 267.32084
• 单一同位素质量: 267.14705816
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)N1CCOCC1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)O1)C)N1CCOCC1
• InChI: InChI=1S/C14H21NO4/c1-12(2)13(3)4-5-14(12,19-11(13)17)10(16)15-6-8-18-9-7-15/h4-9H2,1-3H3
• InChIKey: GLDCHMIAEARYRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,7,7-trimethyl-1-(morpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: 4,7,7-trimethyl-1-(morpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one

登记号

• PubChem SID: 164249161
• PubChem CID: 2941885

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.150368
• LogD (pH = 7.4): 1.150368
• Log P: 1.150368
• 摩尔折射率: 67.6074 cm^3
• 极化性: 27.057337 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 1
• 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