7-[(2,3-difluorophenyl)methyl]-2-[(2-methoxypyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 735235
• 分子式: C21H26F2N4O
• 平均质量: 388.4541464
• 单一同位素质量: 388.20746791
• SMILES: c1(c(c(F)ccc1)F)CN1CC2(CN(Cc3cnc(nc3)OC)CC2)CCC1
• Canonical SMILES: COc1ncc(cn1)CN1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H26F2N4O/c1-28-20-24-10-16(11-25-20)12-27-9-7-21(15-27)6-3-8-26(14-21)13-17-4-2-5-18(22)19(17)23/h2,4-5,10-11H,3,6-9,12-15H2,1H3
• InChIKey: PRFDQYLCYOQDER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-[(2-methoxypyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-[(2-methoxypyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-difluorobenzyl)-2-[(2-methoxy-5-pyrimidinyl)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): -0.45614824
• LogD (pH = 7.4): 1.9839646
• Log P: 3.0699062
• 摩尔折射率: 105.5012 cm^3
• 极化性: 39.999622 Å^3
• 极化表面积: 41.49 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: 3.52
• LOG S: -2.19
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4