7-[(3,4-difluorophenyl)methyl]-2-[(2-methoxypyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 555857
• 分子式: C21H24F2N4O2
• 平均质量: 402.4376664
• 单一同位素质量: 402.18673247
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(Cc2cnc(nc2)OC)CC1
• Canonical SMILES: COc1ncc(cn1)CN1CCC2(C1)CCCN(C2=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H24F2N4O2/c1-29-20-24-10-16(11-25-20)12-26-8-6-21(14-26)5-2-7-27(19(21)28)13-15-3-4-17(22)18(23)9-15/h3-4,9-11H,2,5-8,12-14H2,1H3
• InChIKey: GLUPJJYCXYUVPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-[(2-methoxypyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-[(2-methoxypyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3,4-difluorobenzyl)-2-[(2-methoxy-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): -0.34889445
• LogD (pH = 7.4): 1.4117894
• Log P: 2.474033
• 摩尔折射率: 105.3325 cm^3
• 极化性: 39.740833 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: 2.3
• LOG S: -2.88
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4