(2S)-2-amino-3-{2,4-dioxo-1H,2H,3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-1-yl}propanoic acid

• ChemBase编号: 2937
• 分子式: C10H13N3O4
• 平均质量: 239.22792
• 单一同位素质量: 239.09060591
• SMILES: N[C@@H](Cn1c(=O)[nH]c(=O)c2c1CCC2)C(=O)O
• Canonical SMILES: OC(=O)[C@H](Cn1c(=O)[nH]c(=O)c2c1CCC2)N
• InChI: InChI=1S/C10H13N3O4/c11-6(9(15)16)4-13-7-3-1-2-5(7)8(14)12-10(13)17/h6H,1-4,11H2,(H,15,16)(H,12,14,17)/t6-/m0/s1
• InChIKey: VSGUEKZRMJVQOH-LURJTMIESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-{2,4-dioxo-1H,2H,3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-1-yl}propanoic acid
• IUPAC传统名: (2S)-2-amino-3-{2,4-dioxo-3H,5H,6H,7H-cyclopenta[d]pyrimidin-1-yl}propanoic acid
• 别名: (S)-2-Amino-3-(1,3,5,7-Pentahydro-2,4-Dioxo-Cyclopenta[E]Pyrimidin-1-Yl) Proionic Acid

登记号

• PubChem SID: 46506060; 160966384
• PubChem CID: 657004

理论计算性质

JChem

• Acid pKa: 1.9194953
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.3433447
• LogD (pH = 7.4): -3.3760655
• Log P: -3.3432515
• 摩尔折射率: 57.5437 cm^3
• 极化性: 22.067087 Å^3
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.5
• LOG S: -0.97
• 溶解度: 2.54e+01 g/l

详细说明

DrugBank - DB03240

Drug information: experimental