7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-methyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 390568
• 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)c(n[nH]c1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)c1c[nH]nc1C)F
• InChI: InChI=1S/C21H25FN4O3/c1-14-17(11-23-24-14)19(27)26-9-7-21(13-26)6-3-8-25(20(21)28)12-15-10-16(29-2)4-5-18(15)22/h4-5,10-11H,3,6-9,12-13H2,1-2H3,(H,23,24)
• InChIKey: XQQWZQMCIBHGAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-methyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-methyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-[(3-methyl-1H-pyrazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 11.728871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3680034
• LogD (pH = 7.4): 1.3681824
• Log P: 1.3682052
• 摩尔折射率: 107.1138 cm^3
• 极化性: 39.909363 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: 1.56
• LOG S: -3.3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3