2-(4-hydroxy-2-methylpyrimidine-5-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 523451
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2c(nc(nc2)C)O)CC1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C15H20N4O3/c1-10-16-8-11(12(20)17-10)13(21)19-7-5-15(9-19)4-3-6-18(2)14(15)22/h8H,3-7,9H2,1-2H3,(H,16,17,20)
• InChIKey: KYIOKANFVDWMSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxy-2-methylpyrimidine-5-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-hydroxy-2-methylpyrimidine-5-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-hydroxy-2-methylpyrimidin-5-yl)carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 10.939842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.80568445
• LogD (pH = 7.4): 0.8055682
• Log P: 0.8056901
• 摩尔折射率: 81.1258 cm^3
• 极化性: 30.158625 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.27
• LOG S: -1.65
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 1