2-{[5-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)pyrimidin-2-yl](methyl)amino}acetic acid

• ChemBase编号: 591295
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(ncc(CN2CCC3(CC2)OCCCC3O)cn1)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(c1ncc(cn1)CN1CCC2(CC1)OCCCC2O)C
• InChI: InChI=1S/C17H26N4O4/c1-20(12-15(23)24)16-18-9-13(10-19-16)11-21-6-4-17(5-7-21)14(22)3-2-8-25-17/h9-10,14,22H,2-8,11-12H2,1H3,(H,23,24)
• InChIKey: SAWIGQZYZSKNMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)pyrimidin-2-yl](methyl)amino}acetic acid
• IUPAC传统名: {[5-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)pyrimidin-2-yl](methyl)amino}acetic acid
• 别名: N-{5-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)methyl]-2-pyrimidinyl}-N-methylglycine

理论计算性质

JChem

• Acid pKa: 3.0565438
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.8124094
• LogD (pH = 7.4): -2.9703746
• Log P: -2.8133795
• 摩尔折射率: 93.5928 cm^3
• 极化性: 35.577053 Å^3
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.91
• LOG S: -5.46
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 5