2-methyl-8-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 365680
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)C)CC2)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)C(=O)c1cnc(nc1c1ccccc1)C
• InChI: InChI=1S/C21H24N4O2/c1-15-22-13-17(19(23-15)16-6-4-3-5-7-16)20(27)25-10-8-21(9-11-25)12-18(26)24(2)14-21/h3-7,13H,8-12,14H2,1-2H3
• InChIKey: NLCHYKWILHZOQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-[(2-methyl-4-phenyl-5-pyrimidinyl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3952091
• LogD (pH = 7.4): 1.3953695
• Log P: 1.3953716
• 摩尔折射率: 103.5438 cm^3
• 极化性: 40.416138 Å^3
• 极化表面积: 66.4 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: 0.29
• LOG S: -3.42
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2