1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 581220
• 分子式: C22H29FN4O2
• 平均质量: 400.4896632
• 单一同位素质量: 400.22745441
• SMILES: N1(C(=O)CCc2c[nH]nc2)CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)CCc1cn[nH]c1)F
• InChI: InChI=1S/C22H29FN4O2/c1-29-19-4-5-20(23)18(11-19)14-26-9-2-7-22(15-26)8-10-27(16-22)21(28)6-3-17-12-24-25-13-17/h4-5,11-13H,2-3,6-10,14-16H2,1H3,(H,24,25)
• InChIKey: OLJGEIJGDGLETJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(1H-pyrazol-4-yl)propan-1-one
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-[3-(1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 14.310016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.061903164
• LogD (pH = 7.4): 1.7714847
• Log P: 2.2574425
• 摩尔折射率: 111.3434 cm^3
• 极化性: 42.28979 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.22
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5