3-({6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-yl}amino)cyclohex-2-en-1-one

• ChemBase编号: 191483
• 分子式: C16H23NO
• 平均质量: 245.35992
• 单一同位素质量: 245.17796436
• SMILES: C12C(=C)C(NC3=CC(=O)CCC3)CC(C1(C)C)C2
• Canonical SMILES: O=C1CCCC(=C1)NC1CC2CC(C1=C)C2(C)C
• InChI: InChI=1S/C16H23NO/c1-10-14-7-11(16(14,2)3)8-15(10)17-12-5-4-6-13(18)9-12/h9,11,14-15,17H,1,4-8H2,2-3H3
• InChIKey: OSJALPPAPSBYJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-yl}amino)cyclohex-2-en-1-one
• IUPAC传统名: 3-({6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-yl}amino)cyclohex-2-en-1-one

登记号

• PubChem SID: 164247393
• PubChem CID: 3824437

理论计算性质

• Acid pKa: 18.98303
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4921465
• LogD (pH = 7.4): 2.6004527
• Log P: 2.602024
• 摩尔折射率: 74.7231 cm^3
• 极化性: 28.745821 Å^3
• 极化表面积: 29.1 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