(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 429597
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: N1(C[C@H]([C@@H](C1)c1ccccc1)C(=O)O)C(=O)C1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H24N2O4/c1-13(22)20-9-7-15(8-10-20)18(23)21-11-16(17(12-21)19(24)25)14-5-3-2-4-6-14/h2-6,15-17H,7-12H2,1H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: RDSDUPKCBBLKLE-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(1-acetylpiperidin-4-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.437902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6829151
• LogD (pH = 7.4): -2.444692
• Log P: 0.4138102
• 摩尔折射率: 92.4503 cm^3
• 极化性: 35.7705 Å^3
• 极化表面积: 77.92 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: 1.22
• LOG S: -2.75
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3