8-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 548864
• 分子式: C14H18N4O4
• 平均质量: 306.31712
• 单一同位素质量: 306.13280508
• SMILES: c1(C(=O)N2CCC3(CC(NC3)C(=O)O)CC2)c(=O)[nH]cnc1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C14H18N4O4/c19-11-9(6-15-8-17-11)12(20)18-3-1-14(2-4-18)5-10(13(21)22)16-7-14/h6,8,10,16H,1-5,7H2,(H,21,22)(H,15,17,19)
• InChIKey: NATHMIQVPSEWHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(4-oxo-3H-pyrimidine-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.7181002
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.102987
• LogD (pH = 7.4): -4.1096473
• Log P: -4.103059
• 摩尔折射率: 76.0199 cm^3
• 极化性: 29.400816 Å^3
• 极化表面积: 111.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -2.81
• LOG S: -2.41
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 2