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

• ChemBase编号: 530768
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC2(CN(Cc3c(F)cccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccccc1F)CCc1cnn(c1)C
• InChI: InChI=1S/C22H29FN4O/c1-25-14-18(13-24-25)7-8-21(28)27-12-10-22(17-27)9-4-11-26(16-22)15-19-5-2-3-6-20(19)23/h2-3,5-6,13-14H,4,7-12,15-17H2,1H3
• InChIKey: LOJORQKAHIXJTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.02426272
• LogD (pH = 7.4): 1.7932254
• Log P: 2.5387897
• 摩尔折射率: 120.0962 cm^3
• 极化性: 41.518436 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.91
• LOG S: -3.55
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5