3-(4-{[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

• ChemBase编号: 731542
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: [C@H]1([C@H](CN(C1)Cc1cn(nc1)CCC(=O)O)O)N1CCCCC1
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C16H26N4O3/c21-15-12-18(11-14(15)19-5-2-1-3-6-19)9-13-8-17-20(10-13)7-4-16(22)23/h8,10,14-15,21H,1-7,9,11-12H2,(H,22,23)/t14-,15-/m0/s1
• InChIKey: DRNCFLIGVVEWBO-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid
• IUPAC传统名: 3-(4-{[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]methyl}pyrazol-1-yl)propanoic acid
• 别名: 3-(4-{[(3S*,4S*)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.537362
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5803483
• LogD (pH = 7.4): -2.5534332
• Log P: -2.5497296
• 摩尔折射率: 98.1129 cm^3
• 极化性: 33.82939 Å^3
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.74
• LOG S: -2.99
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 6