3-{[1-(2-methyl-2-phenylpropanoyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 746964
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: C(=O)(N1CC(Cc2cc(C(=O)N)ccc2)CC1)C(c1ccccc1)(C)C
• Canonical SMILES: O=C(C(c1ccccc1)(C)C)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C22H26N2O2/c1-22(2,19-9-4-3-5-10-19)21(26)24-12-11-17(15-24)13-16-7-6-8-18(14-16)20(23)25/h3-10,14,17H,11-13,15H2,1-2H3,(H2,23,25)
• InChIKey: MCAJWQFZGAQDJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2-methyl-2-phenylpropanoyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-{[1-(2-methyl-2-phenylpropanoyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-{[1-(2-methyl-2-phenylpropanoyl)pyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.491277
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5501866
• LogD (pH = 7.4): 3.5501873
• Log P: 3.5501873
• 摩尔折射率: 103.8437 cm^3
• 极化性: 39.807713 Å^3
• 极化表面积: 63.4 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: 3.13
• LOG S: -4.43
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 5