N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 521627
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: C1(C2(OC(=O)C1)CCCC2)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H24N4O4/c23-16-10-14(18(26-16)3-1-2-4-18)17(24)19-11-13-9-15(21-12-20-13)22-5-7-25-8-6-22/h9,12,14H,1-8,10-11H2,(H,19,24)
• InChIKey: QLOHKDQABSPLGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.696141
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5648607
• LogD (pH = 7.4): 0.58951885
• Log P: 0.5898429
• 摩尔折射率: 93.987 cm^3
• 极化性: 36.01948 Å^3
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.49
• LOG S: -1.86
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 4