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

• ChemBase编号: 462210
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)N1CCC(CN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)C12CCC(C1)C(C2=C)(C)C
• InChI: InChI=1S/C21H32N2O2/c1-15-20(2,3)17-6-9-21(15,13-17)19(25)22-11-7-16(8-12-22)14-23-10-4-5-18(23)24/h16-17H,1,4-14H2,2-3H3
• InChIKey: VOMNUUPLHCAWSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9330399
• LogD (pH = 7.4): 1.9330484
• Log P: 1.9330485
• 摩尔折射率: 98.8933 cm^3
• 极化性: 38.666317 Å^3
• 极化表面积: 40.62 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: 1.94
• LOG S: -2.12
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3