7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 473518
• 分子式: C20H23FN4O3
• 平均质量: 386.4200232
• 单一同位素质量: 386.17541884
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(C(=O)c2c[nH]nc2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)c1c[nH]nc1)F
• InChI: InChI=1S/C20H23FN4O3/c1-28-16-3-4-17(21)14(9-16)12-24-7-2-5-20(19(24)27)6-8-25(13-20)18(26)15-10-22-23-11-15/h3-4,9-11H,2,5-8,12-13H2,1H3,(H,22,23)
• InChIKey: WBOWPBUGFHJYBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-(1H-pyrazol-4-ylcarbonyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 9.971433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2368014
• LogD (pH = 7.4): 1.23568
• Log P: 1.2368351
• 摩尔折射率: 102.5223 cm^3
• 极化性: 38.156616 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.86
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3