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

• ChemBase编号: 495345
• 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)N1CC(CN2C(=O)CCC2)CCC1
• Canonical SMILES: O=C1CCCN1CC1CCCN(C1)C(=O)C12CCC(C1)C(C2=C)(C)C
• InChI: InChI=1S/C21H32N2O2/c1-15-20(2,3)17-8-9-21(15,12-17)19(25)23-11-4-6-16(14-23)13-22-10-5-7-18(22)24/h16-17H,1,4-14H2,2-3H3
• InChIKey: YZOSFDWXNASWAY-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-3-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}piperidin-3-yl)methyl]pyrrolidin-2-one
• 别名: 1-({1-[(3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl)carbonyl]-3-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): 1.9745886
• LogD (pH = 7.4): 1.9746051
• Log P: 1.9746052
• 摩尔折射率: 98.7945 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: -2.09
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3