2-methyl-9-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 381047
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc(cc(n1)C)c1ccccc1)CC2)C
• Canonical SMILES: Cc1nc(CN2CCC3(CC2)CCC(=O)N(C3)C)nc(c1)c1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-17-14-19(18-6-4-3-5-7-18)24-20(23-17)15-26-12-10-22(11-13-26)9-8-21(27)25(2)16-22/h3-7,14H,8-13,15-16H2,1-2H3
• InChIKey: NMQLWRNOPVLBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2227564
• LogD (pH = 7.4): 2.5332792
• Log P: 2.6578557
• 摩尔折射率: 107.2935 cm^3
• 极化性: 42.81397 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.21
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3