8-(2,4-dimethylpyrimidine-5-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

• ChemBase编号: 638013
• 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)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-16-20(14-23-17(2)24-16)21(27)26-11-9-22(10-12-26)13-19(15-25(22)3)18-7-5-4-6-8-18/h4-8,14,19H,9-13,15H2,1-3H3
• InChIKey: IANBKOMTCSUGRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,4-dimethylpyrimidine-5-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-(2,4-dimethylpyrimidine-5-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• 别名: 8-[(2,4-dimethyl-5-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): -1.7795657
• LogD (pH = 7.4): -0.5285281
• Log P: 1.7567382
• 摩尔折射率: 108.2583 cm^3
• 极化性: 41.06468 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: 1.56
• LOG S: -3.19
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2