6-({2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 781589
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)Cc1cc(=O)[nH]c(=O)[nH]1)c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-24-13-17(16-5-3-2-4-6-16)12-21(15-24)7-9-25(10-8-21)14-18-11-19(26)23-20(27)22-18/h2-6,11,17H,7-10,12-15H2,1H3,(H2,22,23,26,27)
• InChIKey: GIEGFWJMIPFDID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-({2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-[(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)methyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.973348
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.1089706
• LogD (pH = 7.4): -1.2679735
• Log P: 0.7093054
• 摩尔折射率: 107.1621 cm^3
• 极化性: 40.91603 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 2.8
• LOG S: -4.28
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 3