methyl 6-{2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyrimidine-4-carboxylate

• ChemBase编号: 474298
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(c1cc(C(=O)OC)ncn1)CC2)C
• Canonical SMILES: COC(=O)c1ncnc(c1)N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C22H26N4O3/c1-25-14-22(13-17(20(25)27)16-6-4-3-5-7-16)8-10-26(11-9-22)19-12-18(21(28)29-2)23-15-24-19/h3-7,12,15,17H,8-11,13-14H2,1-2H3
• InChIKey: ZLJSEFURHQGXRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyrimidine-4-carboxylate
• IUPAC传统名: methyl 6-{2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyrimidine-4-carboxylate
• 别名: methyl 6-(2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)pyrimidine-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.502525
• LogD (pH = 7.4): 2.502893
• Log P: 2.5028977
• 摩尔折射率: 110.9493 cm^3
• 极化性: 41.876503 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.8
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4