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

• ChemBase编号: 531845
• 分子式: C21H25FN4O3
• 平均质量: 400.4466032
• 单一同位素质量: 400.1910689
• SMILES: c1(C(=O)N2CC3(C(=O)N(Cc4c(ccc(c4)OC)F)CCC3)CC2)n(ncc1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)c1ccnn1C)F
• InChI: InChI=1S/C21H25FN4O3/c1-24-18(6-9-23-24)19(27)26-11-8-21(14-26)7-3-10-25(20(21)28)13-15-12-16(29-2)4-5-17(15)22/h4-6,9,12H,3,7-8,10-11,13-14H2,1-2H3
• InChIKey: AVPPKBROIUADGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(1-methyl-1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2804972
• LogD (pH = 7.4): 1.2805121
• Log P: 1.2805122
• 摩尔折射率: 117.6158 cm^3
• 极化性: 39.910225 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -3.27
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3