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

• ChemBase编号: 843366
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(c1nc(C3CCCC3)ccn1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1nccc(n1)C1CCCC1)C(=O)O
• InChI: InChI=1S/C18H24N4O3/c23-15-11-13(16(24)25)18(21-15)6-9-22(10-7-18)17-19-8-5-14(20-17)12-3-1-2-4-12/h5,8,12-13H,1-4,6-7,9-11H2,(H,21,23)(H,24,25)
• InChIKey: VCINHWVXTOSERZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3707259
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.65036803
• LogD (pH = 7.4): -2.1241112
• Log P: 0.44610795
• 摩尔折射率: 91.986 cm^3
• 极化性: 34.97647 Å^3
• 极化表面积: 95.42 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: 2
• Log P: 1.54
• LOG S: -3.03
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 3