N-({8-[(4-ethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 384292
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1OC2(CCN(Cc3ccc(cc3)OCC)CC2)CC1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCC2(CC1)CCC(O2)CNC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C24H34N4O3/c1-4-30-20-7-5-19(6-8-20)17-28-13-11-24(12-14-28)10-9-21(31-24)16-25-23(29)22-15-18(2)26-27(22)3/h5-8,15,21H,4,9-14,16-17H2,1-3H3,(H,25,29)
• InChIKey: DOVLLYIZFWEZCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(4-ethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({8-[(4-ethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-{[8-(4-ethoxybenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.423688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1081724
• LogD (pH = 7.4): 0.6307264
• Log P: 1.8195672
• 摩尔折射率: 132.8253 cm^3
• 极化性: 46.62989 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.7
• LOG S: -5.96
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5