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

• ChemBase编号: 389077
• 分子式: C18H28N6O3
• 平均质量: 376.45332
• 单一同位素质量: 376.22228879
• SMILES: n1c(cc(nc1N)N1CCC2(CN(C(C(=O)O)C2)C)CC1)N1CCOCC1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)c1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C18H28N6O3/c1-22-12-18(11-13(22)16(25)26)2-4-23(5-3-18)14-10-15(21-17(19)20-14)24-6-8-27-9-7-24/h10,13H,2-9,11-12H2,1H3,(H,25,26)(H2,19,20,21)
• InChIKey: FSNIKGPPFCCVMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1970817
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -2.8219872
• LogD (pH = 7.4): -1.6645488
• Log P: -1.5861906
• 摩尔折射率: 104.6929 cm^3
• 极化性: 38.345097 Å^3
• 极化表面积: 108.05 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: 2
• Log P: 0.12
• LOG S: -4.12
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 3