3,3-dimethyl-1-(morpholine-4-carbonyl)bicyclo[2.2.1]heptan-2-one

• ChemBase编号: 192941
• 分子式: C14H21NO3
• 平均质量: 251.32144
• 单一同位素质量: 251.15214354
• SMILES: C12(C(=O)C(C(C1)CC2)(C)C)C(=O)N1CCOCC1
• Canonical SMILES: O=C(C12CCC(C1)C(C2=O)(C)C)N1CCOCC1
• InChI: InChI=1S/C14H21NO3/c1-13(2)10-3-4-14(9-10,11(13)16)12(17)15-5-7-18-8-6-15/h10H,3-9H2,1-2H3
• InChIKey: FHFSQSQMZAGBOP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248851
• PubChem CID: 2920342

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6785216
• LogD (pH = 7.4): 1.6785216
• Log P: 1.6785216
• 摩尔折射率: 66.9511 cm^3
• 极化性: 26.3296 Å^3
• 极化表面积: 46.61 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