N-[(8-{[4-(benzyloxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 355150
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: c1(n(ncc1)C)C(=O)NCC1OC2(CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)CC1
• Canonical SMILES: O=C(c1ccnn1C)NCC1CCC2(O1)CCN(CC2)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C28H34N4O3/c1-31-26(12-16-30-31)27(33)29-19-25-11-13-28(35-25)14-17-32(18-15-28)20-22-7-9-24(10-8-22)34-21-23-5-3-2-4-6-23/h2-10,12,16,25H,11,13-15,17-21H2,1H3,(H,29,33)
• InChIKey: NNNRRMFISQPHNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{[4-(benzyloxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(8-{[4-(benzyloxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-methylpyrazole-3-carboxamide
• 别名: N-({8-[4-(benzyloxy)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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12862217
• LogD (pH = 7.4): 1.8675188
• Log P: 3.0558622
• 摩尔折射率: 148.0978 cm^3
• 极化性: 52.61307 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.67
• LOG S: -6.79
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8