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

• ChemBase编号: 446380
• 分子式: C22H27ClN4O
• 平均质量: 398.92898
• 单一同位素质量: 398.18733918
• SMILES: c1(C(=O)N2CCC3(CC(CN(C3)C)c3ccccc3)CC2)nc(ncc1Cl)C
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)c1nc(C)ncc1Cl)c1ccccc1
• InChI: InChI=1S/C22H27ClN4O/c1-16-24-13-19(23)20(25-16)21(28)27-10-8-22(9-11-27)12-18(14-26(2)15-22)17-6-4-3-5-7-17/h3-7,13,18H,8-12,14-15H2,1-2H3
• InChIKey: MJTLTOGKMUQTJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-chloro-2-methylpyrimidine-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 9-(5-chloro-2-methylpyrimidine-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 9-[(5-chloro-2-methylpyrimidin-4-yl)carbonyl]-2-methyl-4-phenyl-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): -0.29988825
• LogD (pH = 7.4): 1.1715951
• Log P: 3.1418388
• 摩尔折射率: 112.7545 cm^3
• 极化性: 43.056614 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.47
• LOG S: -5.07
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2