potassium 2-{methyl[(2-phenylcyclopropyl)carbamoyl]amino}acetate

• ChemBase编号: 237122
• 分子式: C13H15KN2O3
• 平均质量: 286.3681
• 单一同位素质量: 286.07197403
• SMILES: C1(C(C1)c1ccccc1)NC(=O)N(CC(=O)[O-])C.[K+]
• Canonical SMILES: CN(C(=O)NC1CC1c1ccccc1)CC(=O)[O-].[K+]
• InChI: InChI=1S/C13H16N2O3.K/c1-15(8-12(16)17)13(18)14-11-7-10(11)9-5-3-2-4-6-9;/h2-6,10-11H,7-8H2,1H3,(H,14,18)(H,16,17);/q;+1/p-1
• InChIKey: DMHFNYNOFZZBGI-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: potassium 2-{methyl[(2-phenylcyclopropyl)carbamoyl]amino}acetate
• IUPAC传统名: potassium 2-{methyl[(2-phenylcyclopropyl)carbamoyl]amino}acetate
• 别名: potassium 2-{methyl[(2-phenylcyclopropyl)carbamoyl]amino}acetate

登记号

• MDL号: MFCD22369893
• PubChem SID: 164293032
• PubChem CID: 71755870

理论计算性质

• Acid pKa: 3.8860722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.86960423
• LogD (pH = 7.4): -2.4712126
• Log P: 0.749519
• 摩尔折射率: 76.5322 cm^3
• 极化性: 25.26331 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.627

产品相关信息

• 纯度: 95%