3-(4-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

• ChemBase编号: 390186
• 分子式: C14H24N4O3
• 平均质量: 296.36536
• 单一同位素质量: 296.18484065
• SMILES: N1(C[C@@H](C[C@H]1CO)N(C)C)Cc1cn(nc1)CCC(=O)O
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1cnn(c1)CCC(=O)O)N(C)C
• InChI: InChI=1S/C14H24N4O3/c1-16(2)12-5-13(10-19)17(9-12)7-11-6-15-18(8-11)4-3-14(20)21/h6,8,12-13,19H,3-5,7,9-10H2,1-2H3,(H,20,21)/t12-,13+/m1/s1
• InChIKey: JQHDDNUCWDUYLH-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid
• IUPAC传统名: 3-(4-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}pyrazol-1-yl)propanoic acid
• 别名: 3-(4-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.468492
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3955536
• LogD (pH = 7.4): -3.3428414
• Log P: -3.3406332
• 摩尔折射率: 90.8363 cm^3
• 极化性: 30.879555 Å^3
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.99
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 7