3-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 317401
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1nc(cc(n1)C)c1ccccc1
• Canonical SMILES: Cc1nc(CN2C(=O)NC3(C2=O)CCNCC3)nc(c1)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-13-11-15(14-5-3-2-4-6-14)22-16(21-13)12-24-17(25)19(23-18(24)26)7-9-20-10-8-19/h2-6,11,20H,7-10,12H2,1H3,(H,23,26)
• InChIKey: GDZSVMXGXMNZOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.346957
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2221653
• LogD (pH = 7.4): -1.4266325
• Log P: 0.8776535
• 摩尔折射率: 96.2823 cm^3
• 极化性: 38.46595 Å^3
• 极化表面积: 87.22 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: 2
• Log P: 1.77
• LOG S: -3.27
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3