3-(4-hydroxy-2-methylpyrimidine-5-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 327576
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(C(=O)N2CCC3(C(=O)NCCCN3C)CC2)c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C16H23N5O3/c1-11-18-10-12(13(22)19-11)14(23)21-8-4-16(5-9-21)15(24)17-6-3-7-20(16)2/h10H,3-9H2,1-2H3,(H,17,24)(H,18,19,22)
• InChIKey: VIGJBQLYBJFPSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxy-2-methylpyrimidine-5-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-(4-hydroxy-2-methylpyrimidine-5-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[(4-hydroxy-2-methylpyrimidin-5-yl)carbonyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 10.944207
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4098635
• LogD (pH = 7.4): -0.714051
• Log P: -0.2648007
• 摩尔折射率: 89.7037 cm^3
• 极化性: 33.51675 Å^3
• 极化表面积: 98.66 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: 6
• 质子供体: 2
• Log P: -1.87
• LOG S: -1.34
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 1