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

• ChemBase编号: 448887
• 分子式: C21H26F2N4
• 平均质量: 372.4547464
• 单一同位素质量: 372.21255329
• SMILES: N1(CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1)Cc1cnc(nc1)C
• Canonical SMILES: Cc1ncc(cn1)CN1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H26F2N4/c1-16-24-10-18(11-25-16)13-27-8-6-21(15-27)5-2-7-26(14-21)12-17-3-4-19(22)20(23)9-17/h3-4,9-11H,2,5-8,12-15H2,1H3
• InChIKey: NFEJEWMYFOZVHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-[(2-methylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-[(2-methylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(3,4-difluorobenzyl)-2-[(2-methyl-5-pyrimidinyl)methyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8455974
• LogD (pH = 7.4): 1.749268
• Log P: 3.081107
• 摩尔折射率: 103.7164 cm^3
• 极化性: 39.21629 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.47
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4