1-methyl-9-(4-methyl-2-phenylpyrimidine-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 606639
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(C(=O)N2CCC3(C(=O)NCCN3C)CC2)c(nc(nc1)c1ccccc1)C
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)C(=O)c1cnc(nc1C)c1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-15-17(14-23-18(24-15)16-6-4-3-5-7-16)19(27)26-11-8-21(9-12-26)20(28)22-10-13-25(21)2/h3-7,14H,8-13H2,1-2H3,(H,22,28)
• InChIKey: UCZJCWGOUYGSTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-(4-methyl-2-phenylpyrimidine-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-(4-methyl-2-phenylpyrimidine-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-[(4-methyl-2-phenylpyrimidin-5-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.751477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5047809
• LogD (pH = 7.4): 0.632194
• Log P: 0.70928675
• 摩尔折射率: 117.9221 cm^3
• 极化性: 41.266956 Å^3
• 极化表面积: 78.43 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: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.35
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2