1-[(4-methylphenyl)methyl]-5-oxo-N-[2-(1H-pyrrol-1-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 682345
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)CC(C1)C(=O)NCCn1cccc1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccc(cc1)C)NCCn1cccc1
• InChI: InChI=1S/C19H23N3O2/c1-15-4-6-16(7-5-15)13-22-14-17(12-18(22)23)19(24)20-8-11-21-9-2-3-10-21/h2-7,9-10,17H,8,11-14H2,1H3,(H,20,24)
• InChIKey: CODZQZUQCYQFIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-5-oxo-N-[2-(1H-pyrrol-1-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-5-oxo-N-[2-(pyrrol-1-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: 1-(4-methylbenzyl)-5-oxo-N-[2-(1H-pyrrol-1-yl)ethyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.6723995
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7826277
• LogD (pH = 7.4): 1.7826277
• Log P: 1.7826277
• 摩尔折射率: 93.3577 cm^3
• 极化性: 35.81102 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.27
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6