1-methyl-2-oxo-8-(pyrimidin-2-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 724356
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1ncccn1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ncccn1)C
• InChI: InChI=1S/C15H20N4O3/c1-18-13(20)9-11(14(21)22)15(18)3-7-19(8-4-15)10-12-16-5-2-6-17-12/h2,5-6,11H,3-4,7-10H2,1H3,(H,21,22)
• InChIKey: NFFZORBRQOHQMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-8-(pyrimidin-2-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-2-oxo-8-(pyrimidin-2-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-2-oxo-8-(2-pyrimidinylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3974955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3617294
• LogD (pH = 7.4): -4.1823854
• Log P: -3.31562
• 摩尔折射率: 79.3688 cm^3
• 极化性: 30.643723 Å^3
• 极化表面积: 86.63 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: 6
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.52
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3