2-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carboxamide

• ChemBase编号: 609942
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(N2CC3(CN(Cc4cc(ccc4)C)CCC3)CC2)c(C(=O)N)cccn1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)c1ncccc1C(=O)N
• InChI: InChI=1S/C22H28N4O/c1-17-5-2-6-18(13-17)14-25-11-4-8-22(15-25)9-12-26(16-22)21-19(20(23)27)7-3-10-24-21/h2-3,5-7,10,13H,4,8-9,11-12,14-16H2,1H3,(H2,23,27)
• InChIKey: YMBYFUPRUVWWLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carboxamide
• 别名: 2-[7-(3-methylbenzyl)-2,7-diazaspiro[4.5]dec-2-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.74714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20294686
• LogD (pH = 7.4): 1.4778082
• Log P: 3.0943918
• 摩尔折射率: 110.157 cm^3
• 极化性: 41.407043 Å^3
• 极化表面积: 62.46 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: 2.57
• LOG S: -4.05
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4