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

• ChemBase编号: 372594
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: N1(C(=O)Cn2nccc2)CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)Cn1cccn1)F
• InChI: InChI=1S/C21H27FN4O2/c1-28-18-4-5-19(22)17(12-18)13-24-9-2-6-21(15-24)7-11-25(16-21)20(27)14-26-10-3-8-23-26/h3-5,8,10,12H,2,6-7,9,11,13-16H2,1H3
• InChIKey: RPJNMHHBAQGUHZ-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}-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(pyrazol-1-yl)ethanone
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-(1H-pyrazol-1-ylacetyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.41872358
• LogD (pH = 7.4): 1.2908279
• Log P: 1.7767848
• 摩尔折射率: 116.7354 cm^3
• 极化性: 40.454353 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.34
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4