N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-methyl-1H-imidazole-4-carboxamide

• ChemBase编号: 824884
• 分子式: C11H18N4O2
• 平均质量: 238.28622
• 单一同位素质量: 238.14297584
• SMILES: c1(nc([nH]c1)C)C(=O)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1c[nH]c(n1)C
• InChI: InChI=1S/C11H18N4O2/c1-7-12-4-10(13-7)11(17)14-8-3-9(6-16)15(2)5-8/h4,8-9,16H,3,5-6H2,1-2H3,(H,12,13)(H,14,17)/t8-,9+/m1/s1
• InChIKey: ZJPGKJNNDVNDDY-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-methyl-1H-imidazole-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-methyl-1H-imidazole-4-carboxamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-methyl-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.465651
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.4953547
• LogD (pH = 7.4): -1.7549485
• Log P: -1.2254814
• 摩尔折射率: 63.6048 cm^3
• 极化性: 24.26036 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.09
• LOG S: -2.17
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 3