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

• ChemBase编号: 714850
• 分子式: C17H27NO2
• 平均质量: 277.40178
• 单一同位素质量: 277.20417911
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)N1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)C(=O)C12CCC(C1)C(C2=C)(C)C
• InChI: InChI=1S/C17H27NO2/c1-12-16(2,3)14-5-7-17(12,9-14)15(19)18-8-6-13(10-18)11-20-4/h13-14H,1,5-11H2,2-4H3
• InChIKey: JWBCRQBDINGLPP-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)pyrrolidine
• IUPAC传统名: 1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}-3-(methoxymethyl)pyrrolidine
• 别名: 1-[(3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl)carbonyl]-3-(methoxymethyl)pyrrolidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.010511
• LogD (pH = 7.4): 2.0105193
• Log P: 2.0105193
• 摩尔折射率: 80.0514 cm^3
• 极化性: 31.511496 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.44
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2