N-[(1-methylpyrrolidin-3-yl)methyl]-2,2-diphenylacetamide

• ChemBase编号: 774742
• 分子式: C20H24N2O
• 平均质量: 308.41736
• 单一同位素质量: 308.1888634
• SMILES: C(=O)(NCC1CN(CC1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN1CCC(C1)CNC(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H24N2O/c1-22-13-12-16(15-22)14-21-20(23)19(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,16,19H,12-15H2,1H3,(H,21,23)
• InChIKey: NYHUEEHCVCURCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpyrrolidin-3-yl)methyl]-2,2-diphenylacetamide
• IUPAC传统名: N-[(1-methylpyrrolidin-3-yl)methyl]-2,2-diphenylacetamide
• 别名: N-[(1-methylpyrrolidin-3-yl)methyl]-2,2-diphenylacetamide

理论计算性质

JChem

• Acid pKa: 15.860678
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.4381164
• LogD (pH = 7.4): 1.1293793
• Log P: 2.7889128
• 摩尔折射率: 94.3233 cm^3
• 极化性: 36.694443 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: 2.51
• LOG S: -3.59
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5