(3S,4R)-1-[2-oxo-2-(piperidin-1-yl)ethyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 389149
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: [C@@H]1([C@@H](CN(C1)CC(=O)N1CCCCC1)c1cnccc1)C(=O)O
• Canonical SMILES: O=C(N1CCCCC1)CN1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C17H23N3O3/c21-16(20-7-2-1-3-8-20)12-19-10-14(15(11-19)17(22)23)13-5-4-6-18-9-13/h4-6,9,14-15H,1-3,7-8,10-12H2,(H,22,23)/t14-,15+/m0/s1
• InChIKey: QKZMNRYVPIHJFB-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-oxo-2-(piperidin-1-yl)ethyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-oxo-2-(piperidin-1-yl)ethyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[2-oxo-2-(1-piperidinyl)ethyl]-4-(3-pyridinyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0516725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4965293
• LogD (pH = 7.4): -2.5729096
• Log P: -2.4946458
• 摩尔折射率: 85.8669 cm^3
• 极化性: 33.336395 Å^3
• 极化表面积: 73.74 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: 1
• Log P: 0.94
• LOG S: -1.02
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4