1-[2-(1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}piperidin-4-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 678888
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)C(=O)C12CCC(C1)C(C2=C)(C)C
• InChI: InChI=1S/C22H34N2O2/c1-16-21(2,3)18-6-10-22(16,15-18)20(26)24-13-8-17(9-14-24)7-12-23-11-4-5-19(23)25/h17-18H,1,4-15H2,2-3H3
• InChIKey: AITMRQKPQGGRRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}piperidin-4-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}piperidin-4-yl)ethyl]pyrrolidin-2-one
• 别名: 1-(2-{1-[(3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl)carbonyl]-4-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.299655
• LogD (pH = 7.4): 2.2996633
• Log P: 2.2996635
• 摩尔折射率: 103.5713 cm^3
• 极化性: 40.50777 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.76
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4