2-methyl-2-[4-(morpholin-4-yl)-2-{1-oxa-7-azaspiro[3.5]nonan-7-yl}pyrimidin-5-yl]propanoic acid

• ChemBase编号: 743646
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CCC2(OCC2)CC1)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)N1CCC2(CC1)CCO2)(C)C
• InChI: InChI=1S/C19H28N4O4/c1-18(2,16(24)25)14-13-20-17(21-15(14)22-8-11-26-12-9-22)23-6-3-19(4-7-23)5-10-27-19/h13H,3-12H2,1-2H3,(H,24,25)
• InChIKey: VEGPGKIPDLITLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-[4-(morpholin-4-yl)-2-{1-oxa-7-azaspiro[3.5]nonan-7-yl}pyrimidin-5-yl]propanoic acid
• IUPAC传统名: 2-methyl-2-[4-(morpholin-4-yl)-2-{1-oxa-7-azaspiro[3.5]nonan-7-yl}pyrimidin-5-yl]propanoic acid
• 别名: 2-methyl-2-[4-morpholin-4-yl-2-(1-oxa-7-azaspiro[3.5]non-7-yl)pyrimidin-5-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8324819
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.14318866
• LogD (pH = 7.4): -0.61423934
• Log P: 0.1725436
• 摩尔折射率: 102.5581 cm^3
• 极化性: 38.21806 Å^3
• 极化表面积: 88.02 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: 1.05
• LOG S: -2.45
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 4