2-ethyl-9-(6-methylpyrimidin-4-yl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 438398
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(c1cc(ncn1)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)c2ncnc(c2)C)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-3-25-15-22(14-19(21(25)27)18-7-5-4-6-8-18)9-11-26(12-10-22)20-13-17(2)23-16-24-20/h4-8,13,16,19H,3,9-12,14-15H2,1-2H3
• InChIKey: GPXGHCPSPCCYFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-(6-methylpyrimidin-4-yl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-(6-methylpyrimidin-4-yl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-(6-methyl-4-pyrimidinyl)-4-phenyl-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): 2.219662
• LogD (pH = 7.4): 2.7861037
• Log P: 2.8017485
• 摩尔折射率: 108.6361 cm^3
• 极化性: 41.038857 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: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.35
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3