(3S,4R)-4-phenyl-1-[3-(pyridin-2-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 857752
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1ncccc1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O)CCc1ccccn1
• InChI: InChI=1S/C19H20N2O3/c22-18(10-9-15-8-4-5-11-20-15)21-12-16(17(13-21)19(23)24)14-6-2-1-3-7-14/h1-8,11,16-17H,9-10,12-13H2,(H,23,24)/t16-,17+/m0/s1
• InChIKey: WGKPXJFQCYHAKW-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-phenyl-1-[3-(pyridin-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-phenyl-1-[3-(pyridin-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-phenyl-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9658036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19291648
• LogD (pH = 7.4): -1.4531685
• Log P: 0.7829681
• 摩尔折射率: 89.195 cm^3
• 极化性: 34.747337 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -1.93
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5