7-[(3,4-difluorophenyl)methyl]-2-[(6-methylpyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 840437
• 分子式: C22H27F2N3
• 平均质量: 371.4666864
• 单一同位素质量: 371.21730432
• SMILES: N1(CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CN1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H27F2N3/c1-17-4-2-5-19(25-17)14-27-11-9-22(16-27)8-3-10-26(15-22)13-18-6-7-20(23)21(24)12-18/h2,4-7,12H,3,8-11,13-16H2,1H3
• InChIKey: OMZVQTURFYWCAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-[(6-methylpyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-[(6-methylpyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(3,4-difluorobenzyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.30321333
• LogD (pH = 7.4): 2.24345
• Log P: 3.4674716
• 摩尔折射率: 104.3401 cm^3
• 极化性: 40.09374 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.03
• LOG S: -3.31
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4