2-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 499019
• 分子式: C23H31FN4O2
• 平均质量: 414.5162432
• 单一同位素质量: 414.24310447
• SMILES: c1(C(=O)N2CC3(CN(Cc4c(ccc(c4)OC)F)CCC3)CC2)[nH]nc(c1C)CC
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1[nH]nc(c1C)CC)F
• InChI: InChI=1S/C23H31FN4O2/c1-4-20-16(2)21(26-25-20)22(29)28-11-9-23(15-28)8-5-10-27(14-23)13-17-12-18(30-3)6-7-19(17)24/h6-7,12H,4-5,8-11,13-15H2,1-3H3,(H,25,26)
• InChIKey: JSBIGKXKYQFIOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-7-(2-fluoro-5-methoxybenzyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 11.709815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8850151
• LogD (pH = 7.4): 2.5994816
• Log P: 3.0980368
• 摩尔折射率: 116.8281 cm^3
• 极化性: 43.7687 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.75
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3