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

• ChemBase编号: 621004
• 分子式: C21H26F2N4O
• 平均质量: 388.4541464
• 单一同位素质量: 388.20746791
• SMILES: c1(ncc(CN2CC3(CN(Cc4cc(c(cc4)F)F)CCC3)CC2)cn1)OC
• Canonical SMILES: COc1ncc(cn1)CN1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H26F2N4O/c1-28-20-24-10-17(11-25-20)13-27-8-6-21(15-27)5-2-7-26(14-21)12-16-3-4-18(22)19(23)9-16/h3-4,9-11H,2,5-8,12-15H2,1H3
• InChIKey: QBQLIAKPTHYZKO-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]decane
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-[(2-methoxypyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(3,4-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): -0.6447665
• LogD (pH = 7.4): 1.8900409
• Log P: 3.0699062
• 摩尔折射率: 105.5012 cm^3
• 极化性: 39.999767 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: -2.16
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4