7-[(2,3-difluorophenyl)methyl]-2-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 563493
• 分子式: C23H30F2N4O
• 平均质量: 416.5073064
• 单一同位素质量: 416.23876804
• SMILES: c1(c(c(F)ccc1)F)CN1CC2(CN(Cc3cnc(nc3)CCOC)CC2)CCC1
• Canonical SMILES: COCCc1ncc(cn1)CN1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C23H30F2N4O/c1-30-11-6-21-26-12-18(13-27-21)14-29-10-8-23(17-29)7-3-9-28(16-23)15-19-4-2-5-20(24)22(19)25/h2,4-5,12-13H,3,6-11,14-17H2,1H3
• InChIKey: WAVUDKBRZNKTTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-difluorobenzyl)-2-{[2-(2-methoxyethyl)-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): -0.66397053
• LogD (pH = 7.4): 1.8135242
• Log P: 3.0423174
• 摩尔折射率: 114.8692 cm^3
• 极化性: 43.601524 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.44
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6