5-{8-benzyl-2,8-diazaspiro[5.5]undecane-2-carbonyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 533963
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CC2(CN(Cc3ccccc3)CCC2)CCC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)N1CCCC2(C1)CCCN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-17-23-13-19(20(27)24-17)21(28)26-12-6-10-22(16-26)9-5-11-25(15-22)14-18-7-3-2-4-8-18/h2-4,7-8,13H,5-6,9-12,14-16H2,1H3,(H,23,24,27)
• InChIKey: FHNAJDGMFWOASV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{8-benzyl-2,8-diazaspiro[5.5]undecane-2-carbonyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{8-benzyl-2,8-diazaspiro[5.5]undecane-2-carbonyl}-2-methyl-3H-pyrimidin-4-one
• 别名: 5-[(8-benzyl-2,8-diazaspiro[5.5]undec-2-yl)carbonyl]-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.730595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7804105
• LogD (pH = 7.4): -0.21000703
• Log P: 0.8761729
• 摩尔折射率: 109.0348 cm^3
• 极化性: 42.033665 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 1.08
• LOG S: -2.9
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3