8-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 753638
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(c1c3c(ncn1)CCC3)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1ncnc2c1CCC2)C(=O)O
• InChI: InChI=1S/C16H20N4O3/c21-13-8-11(15(22)23)16(19-13)4-6-20(7-5-16)14-10-2-1-3-12(10)17-9-18-14/h9,11H,1-8H2,(H,19,21)(H,22,23)
• InChIKey: KIZNYQDYZOOYIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.698016
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7603726
• LogD (pH = 7.4): -3.0402784
• Log P: -1.6025056
• 摩尔折射率: 83.6182 cm^3
• 极化性: 31.240381 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.41
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 2