8-(2-ethylpyrimidine-5-carbonyl)-2-(3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 528449
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C1(=NC2(C(=O)N1)CCN(C(=O)c1cnc(nc1)CC)CC2)c1cc(ccc1)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC2(CC1)N=C(NC2=O)c1cccc(c1)C
• InChI: InChI=1S/C21H23N5O2/c1-3-17-22-12-16(13-23-17)19(27)26-9-7-21(8-10-26)20(28)24-18(25-21)15-6-4-5-14(2)11-15/h4-6,11-13H,3,7-10H2,1-2H3,(H,24,25,28)
• InChIKey: SADBWNUSMNUSNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-ethylpyrimidine-5-carbonyl)-2-(3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 8-(2-ethylpyrimidine-5-carbonyl)-2-(3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 8-[(2-ethylpyrimidin-5-yl)carbonyl]-2-(3-methylphenyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.017764
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6671063
• LogD (pH = 7.4): 1.6685325
• Log P: 1.6685517
• 摩尔折射率: 106.4864 cm^3
• 极化性: 39.711346 Å^3
• 极化表面积: 87.55 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: 5
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.66
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 3