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

• ChemBase编号: 858227
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: c1(N2CC3(CN(Cc4c(F)cccc4)CCC3)CC2)c(C(=O)N)cccn1
• Canonical SMILES: NC(=O)c1cccnc1N1CCC2(C1)CCCN(C2)Cc1ccccc1F
• InChI: InChI=1S/C21H25FN4O/c22-18-7-2-1-5-16(18)13-25-11-4-8-21(14-25)9-12-26(15-21)20-17(19(23)27)6-3-10-24-20/h1-3,5-7,10H,4,8-9,11-15H2,(H2,23,27)
• InChIKey: OHCBXCBWDBZYLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.747133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1387845
• LogD (pH = 7.4): 1.9979209
• Log P: 2.7236724
• 摩尔折射率: 105.3322 cm^3
• 极化性: 39.295845 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: 2.16
• LOG S: -3.73
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4