8-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 482185
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: n1c(nc(cc1N1CCC2(NC(=O)C(C2)c2ccccc2)CC1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCC2(CC1)NC(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C22H29N5O/c1-4-17-14-19(24-21(23-17)26(2)3)27-12-10-22(11-13-27)15-18(20(28)25-22)16-8-6-5-7-9-16/h5-9,14,18H,4,10-13,15H2,1-3H3,(H,25,28)
• InChIKey: UCQAAAMLZUYIJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[2-(dimethylamino)-6-ethyl-4-pyrimidinyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 14.081694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5349278
• LogD (pH = 7.4): 2.8529232
• Log P: 3.228559
• 摩尔折射率: 113.3374 cm^3
• 极化性: 42.175858 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.45
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4