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

• ChemBase编号: 707059
• 分子式: C22H27FN4O2
• 平均质量: 398.4737832
• 单一同位素质量: 398.21180434
• SMILES: N1(C(=O)c2ncc(nc2)C)CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1ncc(nc1)C)F
• InChI: InChI=1S/C22H27FN4O2/c1-16-11-25-20(12-24-16)21(28)27-9-7-22(15-27)6-3-8-26(14-22)13-17-10-18(29-2)4-5-19(17)23/h4-5,10-12H,3,6-9,13-15H2,1-2H3
• InChIKey: CNQGRSRCFOJCPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(5-methylpyrazine-2-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(5-methylpyrazine-2-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-[(5-methyl-2-pyrazinyl)carbonyl]-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): -0.50728226
• LogD (pH = 7.4): 1.177859
• Log P: 1.6104
• 摩尔折射率: 108.9093 cm^3
• 极化性: 41.570847 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: 2.17
• LOG S: -3.09
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3