N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-2-(pyridin-3-yl)acetamide

• ChemBase编号: 569563
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1cnccc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(Cc1cccnc1)NC1CN(C(=O)C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H21N3O2/c26-21(11-16-5-4-10-23-13-16)24-19-12-22(27)25(15-19)14-18-8-3-7-17-6-1-2-9-20(17)18/h1-10,13,19H,11-12,14-15H2,(H,24,26)
• InChIKey: BVHSCXLRPFGVKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-2-(pyridin-3-yl)acetamide
• 别名: N-[1-(1-naphthylmethyl)-5-oxo-3-pyrrolidinyl]-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.383237
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6866103
• LogD (pH = 7.4): 1.7665057
• Log P: 1.7676528
• 摩尔折射率: 103.0912 cm^3
• 极化性: 41.116886 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.56
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5