6-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 480515
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: C12(C(C1)C(=O)NCCc1c(OC)cccc1)CCN(Cc1cn(nc1)c1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CC21CCN(CC2)Cc1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C28H34N4O3/c1-34-25-9-5-3-7-22(25)11-14-29-27(33)23-17-28(23)12-15-31(16-13-28)19-21-18-30-32(20-21)24-8-4-6-10-26(24)35-2/h3-10,18,20,23H,11-17,19H2,1-2H3,(H,29,33)
• InChIKey: DISPJCUTWISQNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-6-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(2-methoxyphenyl)ethyl]-6-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.470647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7830614
• LogD (pH = 7.4): 2.5530376
• Log P: 3.3114374
• 摩尔折射率: 137.5787 cm^3
• 极化性: 53.574417 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.39
• LOG S: -5.31
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7