N-[(8-{[2-(furan-2-yl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 331116
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(n(ncc1)C)C(=O)NCC1OC2(CCN(Cc3c(c4occc4)cccc3)CC2)CC1
• Canonical SMILES: O=C(c1ccnn1C)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C25H30N4O3/c1-28-22(9-13-27-28)24(30)26-17-20-8-10-25(32-20)11-14-29(15-12-25)18-19-5-2-3-6-21(19)23-7-4-16-31-23/h2-7,9,13,16,20H,8,10-12,14-15,17-18H2,1H3,(H,26,30)
• InChIKey: NBJDCMHXKJJFPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{[2-(furan-2-yl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(8-{[2-(furan-2-yl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-methylpyrazole-3-carboxamide
• 别名: N-({8-[2-(2-furyl)benzyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.412144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6064857
• LogD (pH = 7.4): 1.1570737
• Log P: 2.1965322
• 摩尔折射率: 134.5491 cm^3
• 极化性: 48.32047 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.87
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6