8-(2,6-dimethylpyrimidine-4-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

• ChemBase编号: 349633
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(C(=O)N2CCC3(N(CC(C3)c3ccccc3)C)CC2)nc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-16-13-20(24-17(2)23-16)21(27)26-11-9-22(10-12-26)14-19(15-25(22)3)18-7-5-4-6-8-18/h4-8,13,19H,9-12,14-15H2,1-3H3
• InChIKey: MPGCWSSCXAFLOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,6-dimethylpyrimidine-4-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-(2,6-dimethylpyrimidine-4-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• 别名: 8-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-1-methyl-3-phenyl-1,8-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): -1.3864678
• LogD (pH = 7.4): -0.11613772
• Log P: 2.1438513
• 摩尔折射率: 107.8863 cm^3
• 极化性: 41.06832 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.69
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2