3-(2-amino-4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-6-methylpyrimidin-5-yl)propanoic acid

• ChemBase编号: 823436
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N1CCC2(CC1)OCCCC2O)N
• InChI: InChI=1S/C17H26N4O4/c1-11-12(4-5-14(23)24)15(20-16(18)19-11)21-8-6-17(7-9-21)13(22)3-2-10-25-17/h13,22H,2-10H2,1H3,(H,23,24)(H2,18,19,20)
• InChIKey: UYAUHZGRTLWJQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-6-methylpyrimidin-5-yl)propanoic acid
• IUPAC传统名: 3-(2-amino-4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-6-methylpyrimidin-5-yl)propanoic acid
• 别名: 3-[2-amino-4-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-6-methylpyrimidin-5-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.908557
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.6794312
• LogD (pH = 7.4): -1.8018396
• Log P: -1.6879793
• 摩尔折射率: 94.4795 cm^3
• 极化性: 35.131214 Å^3
• 极化表面积: 121.8 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: 3
• Log P: 0.26
• LOG S: -1.58
• 极化表面积: 121.8 Å^2
• 可自由旋转的化学键: 4