(3S,4R)-4-phenyl-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 419885
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCc1c[nH]nc1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)CCCc1cn[nH]c1
• InChI: InChI=1S/C18H21N3O3/c22-17(8-4-5-13-9-19-20-10-13)21-11-15(16(12-21)18(23)24)14-6-2-1-3-7-14/h1-3,6-7,9-10,15-16H,4-5,8,11-12H2,(H,19,20)(H,23,24)/t15-,16+/m0/s1
• InChIKey: XKWLJHOQSOGXSR-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-phenyl-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-phenyl-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-phenyl-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• 摩尔折射率: 90.0641 cm^3
• 极化性: 34.31026 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 4.258041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45916498
• LogD (pH = 7.4): -1.2686479
• Log P: 1.7279512

Provided by Chembridge

• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.24