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

• ChemBase编号: 358528
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: c1(C(=O)N2CC3(CN(Cc4c(ccc(c4)OC)F)CCC3)CC2)c(n[nH]c1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1c[nH]nc1C)F
• InChI: InChI=1S/C21H27FN4O2/c1-15-18(11-23-24-15)20(27)26-9-7-21(14-26)6-3-8-25(13-21)12-16-10-17(28-2)4-5-19(16)22/h4-5,10-11H,3,6-9,12-14H2,1-2H3,(H,23,24)
• InChIKey: DATZDRHNMRVWJN-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]decane
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-methyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-[(3-methyl-1H-pyrazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 11.73123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17338866
• LogD (pH = 7.4): 1.5184053
• Log P: 1.9640785
• 摩尔折射率: 107.2825 cm^3
• 极化性: 40.171295 Å^3
• 极化表面积: 61.46 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: 2.73
• LOG S: -3.09
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3