2-acetyl-8-[4-methyl-6-(methylamino)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 448012
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(nc(cc(n1)C)NC)N1CCC2(CN(C(C(=O)O)C2)C(=O)C)CC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C17H25N5O3/c1-11-8-14(18-3)20-16(19-11)21-6-4-17(5-7-21)9-13(15(24)25)22(10-17)12(2)23/h8,13H,4-7,9-10H2,1-3H3,(H,24,25)(H,18,19,20)
• InChIKey: KDTVKYXXFVVRCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-[4-methyl-6-(methylamino)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-[4-methyl-6-(methylamino)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-[4-methyl-6-(methylamino)-2-pyrimidinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.397829
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8213054
• LogD (pH = 7.4): -1.9608084
• Log P: -1.8273916
• 摩尔折射率: 95.2324 cm^3
• 极化性: 35.01608 Å^3
• 极化表面积: 98.66 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: 1.67
• LOG S: -3.16
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 3