2,2-dimethyl-N-{[1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]methyl}propanamide

• ChemBase编号: 766781
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: N1(Cc2c3c(ccc2)cccc3)CC(CNC(=O)C(C)(C)C)CC1
• Canonical SMILES: O=C(C(C)(C)C)NCC1CCN(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H28N2O/c1-21(2,3)20(24)22-13-16-11-12-23(14-16)15-18-9-6-8-17-7-4-5-10-19(17)18/h4-10,16H,11-15H2,1-3H3,(H,22,24)
• InChIKey: OZSRNPBNDAPDSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-{[1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]methyl}propanamide
• IUPAC传统名: 2,2-dimethyl-N-{[1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]methyl}propanamide
• 别名: 2,2-dimethyl-N-{[1-(1-naphthylmethyl)pyrrolidin-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 16.142786
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.39007154
• LogD (pH = 7.4): 1.6219287
• Log P: 3.791269
• 摩尔折射率: 99.6971 cm^3
• 极化性: 40.18121 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.36
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5