2-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carboxamide

• ChemBase编号: 649988
• 分子式: C21H24F2N4O
• 平均质量: 386.4382664
• 单一同位素质量: 386.19181785
• SMILES: c1(N2CC3(CN(Cc4cc(c(cc4)F)F)CCC3)CC2)c(C(=O)N)cccn1
• Canonical SMILES: NC(=O)c1cccnc1N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H24F2N4O/c22-17-5-4-15(11-18(17)23)12-26-9-2-6-21(13-26)7-10-27(14-21)20-16(19(24)28)3-1-8-25-20/h1,3-5,8,11H,2,6-7,9-10,12-14H2,(H2,24,28)
• InChIKey: MMTOQPLVSFDCPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carboxamide
• 别名: 2-[7-(3,4-difluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.747132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7160106
• LogD (pH = 7.4): 2.4733486
• Log P: 2.8663743
• 摩尔折射率: 105.5486 cm^3
• 极化性: 38.995033 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: 2.12
• LOG S: -3.83
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4