7-methyl-2-[2-(phenylamino)pyrimidine-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 578243
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2cnc(nc2)Nc2ccccc2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-24-10-5-8-20(18(24)27)9-11-25(14-20)17(26)15-12-21-19(22-13-15)23-16-6-3-2-4-7-16/h2-4,6-7,12-13H,5,8-11,14H2,1H3,(H,21,22,23)
• InChIKey: JLTQPMQXZXUHDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[2-(phenylamino)pyrimidine-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[2-(phenylamino)pyrimidine-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2-anilinopyrimidin-5-yl)carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 12.811749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4183432
• LogD (pH = 7.4): 1.418347
• Log P: 1.4183487
• 摩尔折射率: 102.6392 cm^3
• 极化性: 38.44722 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.35
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3