5-chloro-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]pyridine-2-carboxamide

• ChemBase编号: 448714
• 分子式: C21H18ClN3O2
• 平均质量: 379.83952
• 单一同位素质量: 379.10875451
• SMILES: N1(C(=O)CC(NC(=O)c2ncc(cc2)Cl)C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: Clc1ccc(nc1)C(=O)NC1CN(C(=O)C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H18ClN3O2/c22-16-8-9-19(23-11-16)21(27)24-17-10-20(26)25(13-17)12-15-6-3-5-14-4-1-2-7-18(14)15/h1-9,11,17H,10,12-13H2,(H,24,27)
• InChIKey: ADAYGOAEPTULMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]pyridine-2-carboxamide
• IUPAC传统名: 5-chloro-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]pyridine-2-carboxamide
• 别名: 5-chloro-N-[1-(1-naphthylmethyl)-5-oxopyrrolidin-3-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.50777
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7773821
• LogD (pH = 7.4): 2.7773824
• Log P: 2.7773824
• 摩尔折射率: 103.4726 cm^3
• 极化性: 40.92813 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.49
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4