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

• ChemBase编号: 701891
• 分子式: C22H26F2N4O
• 平均质量: 400.4648464
• 单一同位素质量: 400.20746791
• SMILES: C12(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CN(Cc2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC2(C1)CCCN(C2=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C22H26F2N4O/c1-2-19-25-11-16(12-26-19)13-27-10-8-22(15-27)7-4-9-28(21(22)29)14-17-5-3-6-18(23)20(17)24/h3,5-6,11-12H,2,4,7-10,13-15H2,1H3
• InChIKey: VVWYNTNCIVVHGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-[(2-ethylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-[(2-ethylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-difluorobenzyl)-2-[(2-ethyl-5-pyrimidinyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17781095
• LogD (pH = 7.4): 1.9450171
• Log P: 3.1606524
• 摩尔折射率: 108.1746 cm^3
• 极化性: 40.77571 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.5
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4