N-methyl-4-oxo-4-phenyl-N-[(1-phenylpyrrolidin-3-yl)methyl]butanamide

• ChemBase编号: 688903
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(CC(CN(C(=O)CCC(=O)c2ccccc2)C)CC1)c1ccccc1
• Canonical SMILES: CN(C(=O)CCC(=O)c1ccccc1)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C22H26N2O2/c1-23(22(26)13-12-21(25)19-8-4-2-5-9-19)16-18-14-15-24(17-18)20-10-6-3-7-11-20/h2-11,18H,12-17H2,1H3
• InChIKey: NIIWLFSZKIZXBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-oxo-4-phenyl-N-[(1-phenylpyrrolidin-3-yl)methyl]butanamide
• IUPAC传统名: N-methyl-4-oxo-4-phenyl-N-[(1-phenylpyrrolidin-3-yl)methyl]butanamide
• 别名: N-methyl-4-oxo-4-phenyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.977468
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8201625
• LogD (pH = 7.4): 2.9694033
• Log P: 2.9716806
• 摩尔折射率: 105.0375 cm^3
• 极化性: 40.01831 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.09
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7