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

• ChemBase编号: 753738
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1nc(C3CCCC3)ccn1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)c1nccc(n1)C1CCCC1)C
• InChI: InChI=1S/C19H26N4O3/c1-22-16(24)12-14(17(25)26)19(22)7-10-23(11-8-19)18-20-9-6-15(21-18)13-4-2-3-5-13/h6,9,13-14H,2-5,7-8,10-12H2,1H3,(H,25,26)
• InChIKey: IARXCIJCEKXYGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.149185
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.34859556
• LogD (pH = 7.4): -1.8677992
• Log P: 0.72652173
• 摩尔折射率: 96.8827 cm^3
• 极化性: 36.808323 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: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.03
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3