N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-2-methoxy-2-methylpropanamide

• ChemBase编号: 415533
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(Cc2ccccc2)CC(CC1)CCNC(=O)C(OC)(C)C
• Canonical SMILES: COC(C(=O)NCCC1CCN(C1)Cc1ccccc1)(C)C
• InChI: InChI=1S/C18H28N2O2/c1-18(2,22-3)17(21)19-11-9-16-10-12-20(14-16)13-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,19,21)
• InChIKey: JABOGDDDEGYKLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-2-methoxy-2-methylpropanamide
• IUPAC传统名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-2-methoxy-2-methylpropanamide
• 别名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-2-methoxy-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.514207
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1578254
• LogD (pH = 7.4): 0.110438734
• Log P: 2.2326763
• 摩尔折射率: 89.9049 cm^3
• 极化性: 35.126133 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.78
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7