7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[(2-methylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 355862
• 分子式: C22H27FN4O2
• 平均质量: 398.4737832
• 单一同位素质量: 398.21180434
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(Cc2cnc(nc2)C)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)Cc1cnc(nc1)C)F
• InChI: InChI=1S/C22H27FN4O2/c1-16-24-11-17(12-25-16)13-26-9-7-22(15-26)6-3-8-27(21(22)28)14-18-10-19(29-2)4-5-20(18)23/h4-5,10-12H,3,6-9,13-15H2,1-2H3
• InChIKey: SQTTVIQNGZTLGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[(2-methylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[(2-methylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-[(2-methyl-5-pyrimidinyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.82189745
• LogD (pH = 7.4): 0.9437451
• Log P: 2.1686275
• 摩尔折射率: 109.7945 cm^3
• 极化性: 41.77479 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.28
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4