6-cyano-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 665404
• 分子式: C22H18N4O2
• 平均质量: 370.40392
• 单一同位素质量: 370.14297584
• SMILES: N1(C(=O)CC(NC(=O)c2cnc(C#N)cc2)C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H18N4O2/c23-11-18-9-8-16(12-24-18)22(28)25-19-10-21(27)26(14-19)13-17-6-3-5-15-4-1-2-7-20(15)17/h1-9,12,19H,10,13-14H2,(H,25,28)
• InChIKey: YRPKHZSHLPMZQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide
• 别名: 6-cyano-N-[1-(1-naphthylmethyl)-5-oxopyrrolidin-3-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.7001705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0294333
• LogD (pH = 7.4): 2.0294337
• Log P: 2.0294337
• 摩尔折射率: 104.3894 cm^3
• 极化性: 40.882088 Å^3
• 极化表面积: 86.09 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: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -4.01
• 极化表面积: 86.09 Å^2
• 可自由旋转的化学键: 4