1-[2-(dimethylamino)ethyl]-5-oxo-N-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 553878
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)CC(C(=O)NCc2cc(c3ccccc3)ccc2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1cccc(c1)c1ccccc1)C
• InChI: InChI=1S/C22H27N3O2/c1-24(2)11-12-25-16-20(14-21(25)26)22(27)23-15-17-7-6-10-19(13-17)18-8-4-3-5-9-18/h3-10,13,20H,11-12,14-16H2,1-2H3,(H,23,27)
• InChIKey: SFWDKHZEHSQXPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-5-oxo-N-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-5-oxo-N-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
• 别名: N-(biphenyl-3-ylmethyl)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.819077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0248803
• LogD (pH = 7.4): 0.7304336
• Log P: 1.8297952
• 摩尔折射率: 107.7273 cm^3
• 极化性: 42.93024 Å^3
• 极化表面积: 52.65 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: 1.88
• LOG S: -3.47
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7