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

• ChemBase编号: 456915
• 分子式: C24H34N4O4
• 平均质量: 442.55116
• 单一同位素质量: 442.25800559
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1OC2(CCN(Cc3c(c(OCC)ccc3)O)CC2)CC1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCC2(CC1)CCC(O2)CNC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C24H34N4O4/c1-4-31-21-7-5-6-18(22(21)29)16-28-12-10-24(11-13-28)9-8-19(32-24)15-25-23(30)20-14-17(2)26-27(20)3/h5-7,14,19,29H,4,8-13,15-16H2,1-3H3,(H,25,30)
• InChIKey: HCHSWAXEIZPHLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(3-ethoxy-2-hydroxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({8-[(3-ethoxy-2-hydroxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-{[8-(3-ethoxy-2-hydroxybenzyl)-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: 8.657896
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7586753
• LogD (pH = 7.4): -0.2638899
• Log P: 0.79641706
• 摩尔折射率: 134.8062 cm^3
• 极化性: 47.250706 Å^3
• 极化表面积: 88.85 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: 7
• 质子供体: 2
• Log P: 1.91
• LOG S: -5.63
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5