6-({8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 656147
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC2(CN(C(=O)CC2)C2CCCC2)CCC1
• Canonical SMILES: O=c1cc(CN2CCCC3(C2)CCC(=O)N(C3)C2CCCC2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H28N4O3/c24-16-10-14(20-18(26)21-16)11-22-9-3-7-19(12-22)8-6-17(25)23(13-19)15-4-1-2-5-15/h10,15H,1-9,11-13H2,(H2,20,21,24,26)
• InChIKey: DTXKHXQVGOOYTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-({8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-[(8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)methyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.692688
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6096468
• LogD (pH = 7.4): 0.034178995
• Log P: 0.40377095
• 摩尔折射率: 98.4802 cm^3
• 极化性: 37.754013 Å^3
• 极化表面积: 81.75 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: 1.79
• LOG S: -3.36
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3