4-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-6-methylpyrimidin-2-amine

• ChemBase编号: 709464
• 分子式: C21H25F2N5O
• 平均质量: 401.4529064
• 单一同位素质量: 401.20271689
• SMILES: N1(C(=O)c2nc(nc(c2)C)N)CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H25F2N5O/c1-14-9-18(26-20(24)25-14)19(29)28-8-6-21(13-28)5-2-7-27(12-21)11-15-3-4-16(22)17(23)10-15/h3-4,9-10H,2,5-8,11-13H2,1H3,(H2,24,25,26)
• InChIKey: RLDUDFIEPOKFTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-6-methylpyrimidin-2-amine
• 别名: 4-{[7-(3,4-difluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.17765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26678512
• LogD (pH = 7.4): 1.9106051
• Log P: 2.2724679
• 摩尔折射率: 108.287 cm^3
• 极化性: 39.903732 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -4.4
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3