2-(4-fluorobenzoyl)-7-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 370863
• 分子式: C22H27FN4O2
• 平均质量: 398.4737832
• 单一同位素质量: 398.21180434
• SMILES: N1(C(=O)c2ccc(cc2)F)CC2(CN(Cc3cnc(nc3)COC)CCC2)CC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCCC2(C1)CCN(C2)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H27FN4O2/c1-29-14-20-24-11-17(12-25-20)13-26-9-2-7-22(15-26)8-10-27(16-22)21(28)18-3-5-19(23)6-4-18/h3-6,11-12H,2,7-10,13-16H2,1H3
• InChIKey: BOMHVNNYOUXMIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorobenzoyl)-7-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(4-fluorobenzoyl)-7-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane
• 别名: 2-(4-fluorobenzoyl)-7-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-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): -0.14548293
• LogD (pH = 7.4): 1.5592184
• Log P: 2.021432
• 摩尔折射率: 110.2825 cm^3
• 极化性: 41.651947 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: 0.41
• LOG S: -2.46
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5