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

• ChemBase编号: 731769
• 分子式: C22H27F2N3
• 平均质量: 371.4666864
• 单一同位素质量: 371.21730432
• SMILES: c1(c(c(F)ccc1)F)CN1CC2(CN(Cc3nc(ccc3)C)CC2)CCC1
• Canonical SMILES: Cc1cccc(n1)CN1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C22H27F2N3/c1-17-5-2-7-19(25-17)14-27-12-10-22(16-27)9-4-11-26(15-22)13-18-6-3-8-20(23)21(18)24/h2-3,5-8H,4,9-16H2,1H3
• InChIKey: TVRZZQXGHYMUBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-[(6-methylpyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-[(6-methylpyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-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): -0.11940947
• LogD (pH = 7.4): 2.3353257
• Log P: 3.4674716
• 摩尔折射率: 104.3401 cm^3
• 极化性: 40.09359 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: -3.12
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4