5-{[(2S)-4-methyl-2-(propan-2-yl)piperazin-1-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid

• ChemBase编号: 658227
• 分子式: C13H22N4O3
• 平均质量: 282.33878
• 单一同位素质量: 282.16919058
• SMILES: c1(c([nH]c(=O)[nH]1)CN1[C@H](CN(CC1)C)C(C)C)C(=O)O
• Canonical SMILES: CN1CCN([C@H](C1)C(C)C)Cc1[nH]c(=O)[nH]c1C(=O)O
• InChI: InChI=1S/C13H22N4O3/c1-8(2)10-7-16(3)4-5-17(10)6-9-11(12(18)19)15-13(20)14-9/h8,10H,4-7H2,1-3H3,(H,18,19)(H2,14,15,20)/t10-/m1/s1
• InChIKey: YITUWCZNLVQWLX-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2S)-4-methyl-2-(propan-2-yl)piperazin-1-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{[(2S)-2-isopropyl-4-methylpiperazin-1-yl]methyl}-2-oxo-1,3-dihydroimidazole-4-carboxylic acid
• 别名: 5-{[(2S)-2-isopropyl-4-methylpiperazin-1-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4159641
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4584346
• LogD (pH = 7.4): -2.4714792
• Log P: -2.456779
• 摩尔折射率: 76.204 cm^3
• 极化性: 28.932972 Å^3
• 极化表面积: 84.91 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: 5
• 质子供体: 3
• Log P: 2.17
• LOG S: -3.11
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 4