(3S,4R)-1-(1-acetylpiperidin-4-yl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 762966
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: [C@@H]1([C@@H](CN(C1)C1CCN(C(=O)C)CC1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H23FN2O3/c1-12(22)20-7-5-15(6-8-20)21-10-16(17(11-21)18(23)24)13-3-2-4-14(19)9-13/h2-4,9,15-17H,5-8,10-11H2,1H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: QHVYBZAPCZQUED-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1-acetylpiperidin-4-yl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1-acetylpiperidin-4-yl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(1-acetylpiperidin-4-yl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3617373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8627285
• LogD (pH = 7.4): -1.8641651
• Log P: -1.8610556
• 摩尔折射率: 88.1203 cm^3
• 极化性: 33.91952 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.61
• LOG S: -3.01
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3