N-ethyl-N-(2-hydroxyethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 197168
• 分子式: C15H25NO3
• 平均质量: 267.3639
• 单一同位素质量: 267.18344367
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)C12CCC(C2(C)C)(C(=O)C1)C)CC
• InChI: InChI=1S/C15H25NO3/c1-5-16(8-9-17)12(19)15-7-6-14(4,11(18)10-15)13(15,2)3/h17H,5-10H2,1-4H3
• InChIKey: QQHIIVUOYFMFFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-hydroxyethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: N-ethyl-N-(2-hydroxyethyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

登记号

• PubChem SID: 164253078
• PubChem CID: 2941016

理论计算性质

• Acid pKa: 15.573146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3518355
• LogD (pH = 7.4): 1.3518407
• Log P: 1.3518407
• 摩尔折射率: 73.3408 cm^3
• 极化性: 28.813833 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4
• 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