2-cyclopropyl-N-{[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 502921
• 分子式: C15H28N2O
• 平均质量: 252.39562
• 单一同位素质量: 252.22016353
• SMILES: N1(CC(C)(C)C)CC(CNC(=O)CC2CC2)CC1
• Canonical SMILES: O=C(CC1CC1)NCC1CCN(C1)CC(C)(C)C
• InChI: InChI=1S/C15H28N2O/c1-15(2,3)11-17-7-6-13(10-17)9-16-14(18)8-12-4-5-12/h12-13H,4-11H2,1-3H3,(H,16,18)
• InChIKey: HTYZOTKLVADNDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-{[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-cyclopropyl-N-{[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-cyclopropyl-N-{[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.351004
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.5662589
• LogD (pH = 7.4): -0.48302156
• Log P: 1.8684844
• 摩尔折射率: 75.0485 cm^3
• 极化性: 29.63688 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.78
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6