4-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 324810
• 分子式: C23H30FN5O
• 平均质量: 411.5156032
• 单一同位素质量: 411.24343883
• SMILES: N1(C(=O)c2nc(nc(c2)C(C)C)N)CC2(CN(Cc3ccc(F)cc3)CCC2)CC1
• Canonical SMILES: Nc1nc(cc(n1)C(C)C)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H30FN5O/c1-16(2)19-12-20(27-22(25)26-19)21(30)29-11-9-23(15-29)8-3-10-28(14-23)13-17-4-6-18(24)7-5-17/h4-7,12,16H,3,8-11,13-15H2,1-2H3,(H2,25,26,27)
• InChIKey: GLXBOWCXVUEAHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 4-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-6-isopropylpyrimidin-2-amine
• 别名: 4-{[7-(4-fluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-6-isopropyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.131302
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.76828027
• LogD (pH = 7.4): 2.542453
• Log P: 3.373288
• 摩尔折射率: 117.272 cm^3
• 极化性: 43.862644 Å^3
• 极化表面积: 75.35 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: 1
• Log P: 3.04
• LOG S: -4.84
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3