2-methyl-4-phenyl-9-(4-propylpyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 397366
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: C(=O)(c1c(ncnc1)CCC)N1CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCC2(CC1)CN(C)CC(C2)c1ccccc1
• InChI: InChI=1S/C24H32N4O/c1-3-7-22-21(15-25-18-26-22)23(29)28-12-10-24(11-13-28)14-20(16-27(2)17-24)19-8-5-4-6-9-19/h4-6,8-9,15,18,20H,3,7,10-14,16-17H2,1-2H3
• InChIKey: FWNXKFCVWBMWLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-phenyl-9-(4-propylpyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-methyl-4-phenyl-9-(4-propylpyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecane
• 别名: 2-methyl-4-phenyl-9-[(4-propylpyrimidin-5-yl)carbonyl]-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.38880205
• LogD (pH = 7.4): 0.9926522
• Log P: 2.9594228
• 摩尔折射率: 117.5167 cm^3
• 极化性: 44.82829 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.44
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4