7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(pyrazine-2-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 732053
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: N1(C(=O)c2nccnc2)CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1cnccn1)F
• InChI: InChI=1S/C21H25FN4O2/c1-28-17-3-4-18(22)16(11-17)13-25-9-2-5-21(14-25)6-10-26(15-21)20(27)19-12-23-7-8-24-19/h3-4,7-8,11-12H,2,5-6,9-10,13-15H2,1H3
• InChIKey: JJVWDEFIXLYKFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(pyrazine-2-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(pyrazine-2-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-(2-pyrazinylcarbonyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6257238
• LogD (pH = 7.4): 1.054997
• Log P: 1.4790298
• 摩尔折射率: 104.3178 cm^3
• 极化性: 39.80978 Å^3
• 极化表面积: 58.56 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: 1.67
• LOG S: -2.19
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3