2-[(5-{[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}pyrimidin-2-yl)amino]acetic acid

• ChemBase编号: 456411
• 分子式: C13H20N4O4
• 平均质量: 296.3223
• 单一同位素质量: 296.14845514
• SMILES: c1(ncc(CN2C[C@@H]([C@@](CC2)(O)C)O)cn1)NCC(=O)O
• Canonical SMILES: OC(=O)CNc1ncc(cn1)CN1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C13H20N4O4/c1-13(21)2-3-17(8-10(13)18)7-9-4-14-12(15-5-9)16-6-11(19)20/h4-5,10,18,21H,2-3,6-8H2,1H3,(H,19,20)(H,14,15,16)/t10-,13+/m0/s1
• InChIKey: WZQSCMFGQGPSFL-GXFFZTMASA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-{[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}pyrimidin-2-yl)amino]acetic acid
• IUPAC传统名: [(5-{[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}pyrimidin-2-yl)amino]acetic acid
• 别名: N-(5-{[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}pyrimidin-2-yl)glycine

理论计算性质

JChem

• Acid pKa: 2.9395003
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -4.198881
• LogD (pH = 7.4): -4.464927
• Log P: -4.19719
• 摩尔折射率: 76.949 cm^3
• 极化性: 28.908476 Å^3
• 极化表面积: 118.81 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: 4
• Log P: -1.45
• LOG S: -2.19
• 极化表面积: 118.81 Å^2
• 可自由旋转的化学键: 5