1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}-3-(methoxymethyl)piperidine

• ChemBase编号: 511076
• 分子式: C18H29NO2
• 平均质量: 291.42836
• 单一同位素质量: 291.21982917
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)N1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)C12CCC(C1)C(C2=C)(C)C
• InChI: InChI=1S/C18H29NO2/c1-13-17(2,3)15-7-8-18(13,10-15)16(20)19-9-5-6-14(11-19)12-21-4/h14-15H,1,5-12H2,2-4H3
• InChIKey: YBTASKMYXSYJTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}-3-(methoxymethyl)piperidine
• IUPAC传统名: 1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}-3-(methoxymethyl)piperidine
• 别名: 1-[(3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl)carbonyl]-3-(methoxymethyl)piperidine

理论计算性质

Provided by Chembridge

• Log P: 2.15
• LOG S: -2.77
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 0

JChem

• 摩尔折射率: 84.6524 cm^3
• 极化性: 33.353718 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4550714
• LogD (pH = 7.4): 2.4550877
• Log P: 2.455088